Molecule card · MolClass #33563
4260759
4260759: 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
- 4260759Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33563
- InChIKey
- IYGBPWXPTHMPIX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nccs1)C4C2CC3OC(=O)C4(C3(C2))
- Standard InChI
- InChI=1S/C12H12N2O3S/c15-10(14-12-13-1-2-18-12)8-5-3-6-7(4-5)17-11(16)9(6)8/h1-2,5-9H,3-4H2,(H,13,14,15)
- Stored Murcko scaffold
- n1ccsc1N[CH]C2C3[CH]OC4CC2CC43
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.134
- 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 · 4260759