Molecule card · MolClass #35311
14729712
14729712: 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
- 14729712Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35311
- InChIKey
- SITLEKIMAPBSRN-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(NC(=O)c1cccc(c1)Cl)(Nc2nnc(C)s2)C(F)(F)F
- Standard InChI
- InChI=1S/C15H14ClF3N4O3S/c1-3-26-12(25)14(15(17,18)19,21-13-23-22-8(2)27-13)20-11(24)9-5-4-6-10(16)7-9/h4-7H,3H2,1-2H3,(H,20,24)(H,21,23)
- Stored Murcko scaffold
- n1nc(sc1)NCN[CH]c2ccccc2
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
- 7
- 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
- 121.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.811 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.924
- 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 · 14729712