Molecule card · MolClass #23801
ZINC05063981
ZINC05063981: 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
- ZINC05063981Metabolite Likeness · compound_name
- MolClass ID
- 23801
- InChIKey
- VABVRZNUEOINCN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC23(CC1CC(CC(C1)C2)C3))NC(Nc4ccc(cc4)Cc5ccncc5)=S
- Standard InChI
- InChI=1S/C25H29N3OS/c29-23(16-25-13-19-10-20(14-25)12-21(11-19)15-25)28-24(30)27-22-3-1-17(2-4-22)9-18-5-7-26-8-6-18/h1-8,19-21H,9-16H2,(H2,27,28,29,30)
- Stored Murcko scaffold
- n1ccc(cc1)Cc2ccc(cc2)N[CH]N[CH]CC34CC5CC(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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.584 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.589
- 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.
Metabolite Likeness
Dataset #15 · ZINC05063981