Molecule card · MolClass #30913
24807605
24807605: 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
- 24807605Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30913
- InChIKey
- WFJVPPJMIKWAIJ-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4c(C)nc2c(cnn2(c1ccccc1))c4(cc3(OC))
- Standard InChI
- InChI=1S/C19H17N3O2/c1-12-14-9-17(23-2)18(24-3)10-15(14)16-11-20-22(19(16)21-12)13-7-5-4-6-8-13/h4-11H,1-3H3
- Stored Murcko scaffold
- n1cc2ccccc2c3cnn(-c4ccccc4)c13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.138
- 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 · 24807605