Molecule card · MolClass #31169
24837507
24837507: 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
- 24837507Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31169
- InChIKey
- KDQJYEGHFVYYEB-UHFFFAOYSA-N
- Canonical SMILES
- CCN2CCc3nc(NC(=O)c1cc(F)c(F)cc1Cl)sc3(C2)
- Standard InChI
- InChI=1S/C15H14ClF2N3OS/c1-2-21-4-3-12-13(7-21)23-15(19-12)20-14(22)8-5-10(17)11(18)6-9(8)16/h5-6H,2-4,7H2,1H3,(H,19,20,22)
- Stored Murcko scaffold
- n1c(sc2c1CCNC2)N[CH]c3ccccc3
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.
- 16953775#51318
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.808 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.455
- 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 · 24837507