Molecule card · MolClass #30400
24783041
24783041: 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
- 24783041Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30400
- InChIKey
- CBYHAQUILDBZNF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc2c3ccccc3(nn12)
- Standard InChI
- InChI=1S/C11H9N3O/c1-7-6-10(15)12-11-8-4-2-3-5-9(8)13-14(7)11/h2-6H,1H3,(H,12,15)
- Stored Murcko scaffold
- n1cccn2nc3ccccc3c12
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.
- 3717552#36649
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 199.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.844
- 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 · 24783041