Molecule card · MolClass #109
LOPAC 00245
LOPAC 00245: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- A-77636 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 109
- InChIKey
- QLJOSZATCBCBDR-UHFFFAOYSA-N
- Canonical SMILES
- NCC1OC(Cc2c(O)c(O)ccc12)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2
- Stored Murcko scaffold
- O1Cc2ccccc2CC1C34CC5CC(CC(C5)C3)C4
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.
- 9951033#9516
- ZINC03871345#23729
- Cl.NCC1OC(Cc2c(O)c(O)ccc12)C12CC3CC(CC(C3)C1)C2#153707
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.973
- 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 · 114