Molecule card · MolClass #34614
24821581
24821581: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821581Antifungal Pump Inhibitors · compound_name24821581Mitochondrial Fusion · compound_name
- MolClass ID
- 34614
- InChIKey
- TVEJNWMWDIXPAX-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccc(cc1)n2cncn2
- Standard InChI
- InChI=1S/C9H7N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-7H
- Stored Murcko scaffold
- n1cnn(c1)-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.172 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.002
- 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 · 24821581
Mitochondrial Fusion
Dataset #19 · 24821581