Molecule card · MolClass #461
LOPAC 00282
LOPAC 00282: 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
- ErgocristineCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 461
- InChIKey
- Not recorded
- Canonical SMILES
- [H]C2(C=C1c4cccc3[nH]cc(CC1([H])N(C)C2)c34)C(=O)NC5(OC8(O)(N(C5(=O))C([H])(Cc6ccccc6)C(=O)N7CCCC78([H])))(C(C)C)
- Standard InChI
- null
- Stored Murcko scaffold
- O1C([CH]N2C1C3N([CH]C2Cc4ccccc4)CCC3)N[CH]C5C=C6c7cccc8[nH]cc(c87)CC6NC5
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.
- NOCAS_M314#2831
- 379-79-3#9013
- 104234148#25110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 609.716 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.993
- 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 · 476