Molecule card · MolClass #31222
24785856
24785856: 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
- 24785856Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31222
- InChIKey
- FHPCHTWCEGAZLH-UHFFFAOYSA-N
- Canonical SMILES
- CCN3C(=O)C(O)(CC(=O)c1c(C)coc1(C))c2ccccc23
- Standard InChI
- InChI=1S/C18H19NO4/c1-4-19-14-8-6-5-7-13(14)18(22,17(19)21)9-15(20)16-11(2)10-23-12(16)3/h5-8,10,22H,4,9H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]C(c2ccccc12)C[CH]c3cocc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.847
- 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 · 24785856