Molecule card · MolClass #29100
22403719
22403719: 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
- 22403719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29100
- InChIKey
- KLYUTOYMOGYVCW-FRKPEAEDSA-N
- Canonical SMILES
- CC3(C)(Oc2ccc1C=CC(=O)Oc1c2C(C=NO)C3(=O))
- Standard InChI
- InChI=1S/C15H13NO5/c1-15(2)14(18)9(7-16-19)12-10(21-15)5-3-8-4-6-11(17)20-13(8)12/h3-7,9,19H,1-2H3/b16-7+
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OC[CH]Cc3c12
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.475
- 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 · 22403719