Molecule card · MolClass #24970
C260-1054
C260-1054: 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
- Imported compound names
- C260-1054Compound aggregation · compound_name
- MolClass ID
- 24970
- InChIKey
- ZDJYRFMZJIEMPW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN4C(=O)c1ccccc1N(CC2=CC(=O)N3C=CC=CC3(=N2))C4(=O))NCc5ccco5
- Standard InChI
- InChI=1S/C25H21N5O5/c31-22(26-15-18-6-5-13-35-18)10-12-29-24(33)19-7-1-2-8-20(19)30(25(29)34)16-17-14-23(32)28-11-4-3-9-21(28)27-17/h1-9,11,13-14H,10,12,15-16H2,(H,26,31)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4ccccc43)CC[CH]NCc5occc5
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.099
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 75.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 54.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
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
- 27.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · C260-1054