Molecule card · MolClass #32389
14732963
14732963: 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
- 14732963Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32389
- InChIKey
- YHQCWFGKRPKMDG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC1CC(OC1(CO))N3C=CC(NC(=O)c2ccccc2)=NC3(=O)
- Standard InChI
- InChI=1S/C18H19N3O6/c1-11(23)26-13-9-16(27-14(13)10-22)21-8-7-15(20-18(21)25)19-17(24)12-5-3-2-4-6-12/h2-8,13-14,16,22H,9-10H2,1H3,(H,19,20,24,25)
- Stored Murcko scaffold
- N=1[CH]N(C=CC1N[CH]c2ccccc2)C3OCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.507
- 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 · 14732963