Molecule card · MolClass #27731
24831220
24831220: 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
- 24831220Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27731
- InChIKey
- HKWKZTXQSDNPFO-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nnc(c1ccccc1)c3nn(cc23)c4ccccc4
- Standard InChI
- InChI=1S/C17H12N4O/c22-17-14-11-21(13-9-5-2-6-10-13)20-16(14)15(18-19-17)12-7-3-1-4-8-12/h1-11H,(H,19,22)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c3nn(cc3c1)-c4ccccc4
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.
- 24836244#41470
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.1
- 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 · 24831220