Molecule card · MolClass #31854
24794592
24794592: 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
- 24794592Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31854
- InChIKey
- QFVBCVIDAINDJL-UHFFFAOYSA-N
- Canonical SMILES
- CC2CCc1cc(F)ccc1N2C(=O)C34(CCC(C)(C(=O)O3)C4(C)(C))
- Standard InChI
- InChI=1S/C20H24FNO3/c1-12-5-6-13-11-14(21)7-8-15(13)22(12)16(23)20-10-9-19(4,17(24)25-20)18(20,2)3/h7-8,11-12H,5-6,9-10H2,1-4H3
- Stored Murcko scaffold
- O1[CH]C2CCC1([CH]N3c4ccccc4CCC3)C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.983
- 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 · 24794592