Molecule card · MolClass #34632
24815096
24815096: 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
- 24815096Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34632
- InChIKey
- SOWIWVKGIDZVLV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc3c(C#N)c2CCN(Cc2s3)C(C)=O
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-11(22)21-8-7-14-15(9-19)18(25-16(14)10-21)20-17(23)12-3-5-13(24-2)6-4-12/h3-6H,7-8,10H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- [N]1Cc2sc(cc2CC1)N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.14
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24815096