Molecule card · MolClass #29893
4241397
4241397: 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
- 4241397Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29893
- InChIKey
- NPISAKKORWTOBW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)O)N2C(=O)CSc1ncccc12
- Standard InChI
- InChI=1S/C10H10N2O3S/c1-6(10(14)15)12-7-3-2-4-11-9(7)16-5-8(12)13/h2-4,6H,5H2,1H3,(H,14,15)
- Stored Murcko scaffold
- n1cccc2[N][CH]CSc12
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.064
- 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 · 4241397