Molecule card · MolClass #7482
668-17-7
668-17-7: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7482
- InChIKey
- ZJBMQVPEJHVSQA-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(O)(CC(OC1CC(C(O)C(C)O1)N(C)C)c2c(O)c4C(=O)c5c(O)ccc(O)c5(C(=O)c4(cc2C3(C(=O)OC))))
- Standard InChI
- InChI=1S/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3
- Stored Murcko scaffold
- O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00975#1199
- doxorubicin#1271
- Daunorubicin hydrochloride#1693
- 171866-15-2#5466
- 67508-86-5#5737
- 77121-90-5#5965
- 63521-85-7#6627
- 64314-52-9#6822
- 60504-57-6#7475
- 67508-85-4#7480
- 20830-81-3#7481
- 70222-95-6#7485
- 67508-87-6#7486
- 50935-04-1#7487
- 77121-90-5#7504
- 63521-85-7#7697
- 23214-92-8#7826
- 67508-87-6#8229
- 60504-57-6#8383
- 171866-15-2#8428
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 183.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 585.6 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.73
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 79.2%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.6%
- Applicability domain
- In domain
- Scaffold similarity
- 72.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 82.8%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 79.9%
- Applicability domain
- In domain
- Scaffold similarity
- 82.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 69.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 668-17-7