Molecule card · MolClass #31687
24829863
24829863: 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
- 24829863Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31687
- InChIKey
- NTNBNCDWIJAULG-UHFFFAOYSA-O
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)C[n+]4c2ccc(F)c(F)c2n3CCCCCc34
- Standard InChI
- InChI=1S/C22H23F2N3O/c1-2-15-7-9-16(10-8-15)25-19(28)14-27-18-12-11-17(23)21(24)22(18)26-13-5-3-4-6-20(26)27/h7-12H,2-6,13-14H2,1H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C[n+]2c3ccccc3n4c2CCCCC4
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.
- 24826372#43126
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.148
- 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 · 24829863