Molecule card · MolClass #23879
ZINC12442088
ZINC12442088: 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
- ZINC12442088Metabolite Likeness · compound_name
- MolClass ID
- 23879
- InChIKey
- JPQNEVCPUHWCPU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2csc(n2)n6nc(C)cc6(NC(=O)C45(CC3CC(CC(C3)C4)C5))
- Standard InChI
- InChI=1S/C25H28N4O2S/c1-15-6-22(27-23(30)25-11-16-7-17(12-25)9-18(8-16)13-25)29(28-15)24-26-21(14-32-24)19-4-3-5-20(10-19)31-2/h3-6,10,14,16-18H,7-9,11-13H2,1-2H3,(H,27,30)
- Stored Murcko scaffold
- n1ccc(N[CH]C23CC4CC(CC(C4)C2)C3)n1-c5nc(cs5)-c6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.799
- 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 · ZINC12442088