Molecule card · MolClass #27150
3711852
3711852: 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
- 3711852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27150
- InChIKey
- ZIHABUDIUDKLQR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1occc1c5nnc4n5(nc(c2cc(oc2(C))c3ccc(F)cc3)s4)
- Standard InChI
- InChI=1S/C19H13FN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,1-2H3
- Stored Murcko scaffold
- n1nc(-c2cocc2)n3nc(sc13)-c4coc(c4)-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.864
- 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 · 3711852