Molecule card · MolClass #361
LOPAC 00278
LOPAC 00278: 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
- Dihydroergocristine methanesulfonateCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 361
- InChIKey
- Not recorded
- Canonical SMILES
- [H]C3(CN(C)C4([H])(Cc1c[nH]c2cccc(c12)C4([H])(C3)))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]C5CNC6Cc7c[nH]c8cccc(c87)C6C5
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 00279#311
- Dihydroergotamine tartrate#1387
- Dihydroergocristine mesylate#1660
- 17479-19-5#6099
- 24867458#9749
- 24867491#9751
- 103684622#25166
- 855845#35719
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
- 611.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.948
- 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 · 373