Molecule card · MolClass #35395
4260462
4260462: 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
- 4260462Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35395
- InChIKey
- PORPYAAMEPOKLN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)SCC(=O)N(Cc2nc(no2)c3ccccc3)C(C)C
- Standard InChI
- InChI=1S/C21H23N3O2S/c1-15(2)24(20(25)14-27-18-11-9-16(3)10-12-18)13-19-22-21(23-26-19)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)C[N][CH]CSc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.982
- 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 · 4260462