Molecule card · MolClass #33600
3715409
3715409: 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
- 3715409Antifungal Pump Inhibitors · compound_name3715409Mitochondrial Fusion · compound_name
- MolClass ID
- 33600
- InChIKey
- BTQKEIVIKRZLKH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3cccc(Oc1cnccn1)c3(n2)
- Standard InChI
- InChI=1S/C14H11N3O/c1-10-5-6-11-3-2-4-12(14(11)17-10)18-13-9-15-7-8-16-13/h2-9H,1H3
- Stored Murcko scaffold
- n1ccnc(Oc2cccc3cccnc23)c1
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
- 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
- 47.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.145
- 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 · 3715409
Mitochondrial Fusion
Dataset #19 · 3715409