Molecule card · MolClass #711
LOPAC 01057
LOPAC 01057: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
7 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- MitoxantroneCompound induced Neuronal Stem Cell Differentiation · compound_name51082P.falciparum Sensitivity · compound_name4212HSP90 PPI Inhibition · compound_name103167833Liver Toxcicity · compound_name
- MolClass ID
- 711
- InChIKey
- KKZJGLLVHKMTCM-UHFFFAOYSA-N
- Canonical SMILES
- OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3(C(=O)c12)
- Standard InChI
- InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
- Stored Murcko scaffold
- c1ccc2cc3ccccc3cc2c1
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 00595#498
- DANTRON#2066
- ALIZARIN#2106
- CHRYSOPHANOL#2142
- ANTHRACENE-9-CARBOXYLIC ACID#2279
- DIACERIN#2280
- EMODIC ACID#2334
- 112022-06-7#2557
- 34331-95-8#2598
- 117-02-2#2794
- 2417-77-8#2797
- 16430-32-3#2900
- 130942-88-0#2985
- 117-79-3#2993
- 716-53-0#3009
- 10387-13-0#3060
- 52021-61-1#3070
- 1468-95-7#3079
- 84-65-1#3172
- 10228-40-7#3178
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.602
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 739
Toxicity Benchmark
Dataset #5 · 65271-80-9
Ames Categorization
Dataset #6 · 65271-80-9
P.falciparum Sensitivity
Dataset #8 · 51082
HSP90 PPI Inhibition
Dataset #9 · 4212
BetaCell Transdifferentiation
Dataset #11 · 1135
Liver Toxcicity
Dataset #17 · 103167833