Molecule card · MolClass #27709
7975932
7975932: 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
- 7975932Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27709
- InChIKey
- ILZAJMWXIYHHBM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C#CCn3nnc2ccccc23
- Standard InChI
- InChI=1S/C15H11N3/c1-2-7-13(8-3-1)9-6-12-18-15-11-5-4-10-14(15)16-17-18/h1-5,7-8,10-11H,12H2
- Stored Murcko scaffold
- C(#CCn1nnc2ccccc21)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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 233.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.374
- 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 · 7975932