Molecule card · MolClass #29984
3713533
3713533: 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
- 3713533Antifungal Pump Inhibitors · compound_name3713533Mitochondrial Fusion · compound_name
- MolClass ID
- 29984
- InChIKey
- GEQNBJKDAXBTCR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccncc1)c3nccn3(c2ccccn2)
- Standard InChI
- InChI=1S/C14H10N4O/c19-13(11-4-7-15-8-5-11)14-17-9-10-18(14)12-3-1-2-6-16-12/h1-10H
- Stored Murcko scaffold
- n1ccc(cc1)[CH]c2nccn2-c3ncccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.623
- 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 · 3713533
Mitochondrial Fusion
Dataset #19 · 3713533