Molecule card · MolClass #29611
24784490
24784490: 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
- 24784490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29611
- InChIKey
- OHDMSSCAPMJWRF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(N=NC(=O)c1ccccc1(O))c3ccccc3(c2(O))
- Standard InChI
- InChI=1S/C18H14N2O3/c1-11-10-15(12-6-2-3-7-13(12)17(11)22)19-20-18(23)14-8-4-5-9-16(14)21/h2-10,21-22H,1H3
- Stored Murcko scaffold
- N(=Nc1cccc2ccccc12)[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.812
- 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 · 24784490