Molecule card · MolClass #32701
860088
860088: 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
- 860088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32701
- InChIKey
- PNFKWHOMSDGOHC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CCSCC(=O)Nc2c3ccccc3(oc2(C(=O)C1CC1))
- Standard InChI
- InChI=1S/C17H17NO5S/c19-13(9-24-8-7-14(20)21)18-15-11-3-1-2-4-12(11)23-17(15)16(22)10-5-6-10/h1-4,10H,5-9H2,(H,18,19)(H,20,21)
- Stored Murcko scaffold
- o1c(cc2ccccc12)[CH]C3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.152
- 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 · 860088