Molecule card · MolClass #32625
4258704
4258704: 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
- 4258704Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32625
- InChIKey
- FAGUTPWOTHLFHR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C)sc3N=C1N(CCCS1)C(=O)c23
- Standard InChI
- InChI=1S/C11H12N2OS2/c1-6-7(2)16-9-8(6)10(14)13-4-3-5-15-11(13)12-9/h3-5H2,1-2H3
- Stored Murcko scaffold
- N=1c2sccc2[CH]N3C1SCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.366
- 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 · 4258704