Molecule card · MolClass #29743
14730002
14730002: 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
- 14730002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29743
- InChIKey
- YSKRSHBYALGTMX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)COC(=O)Nc3cc2c(nn(C)c2s3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H14F3N3O3S/c1-22-14-11(13(21-22)16(17,18)19)7-12(26-14)20-15(23)25-8-9-3-5-10(24-2)6-4-9/h3-7H,8H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1cc2cc(sc2[nH]1)N[CH]OCc3ccccc3
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.
- 14730001#51754
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.222
- 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 · 14730002