Molecule card · MolClass #30452
4258461
4258461: 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
- 4258461Antifungal Pump Inhibitors · compound_name4258461Mitochondrial Fusion · compound_name
- MolClass ID
- 30452
- InChIKey
- BGABGNOUUDMUAM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cnn(c1)C(=O)c2oc3ccccc3(c2(C))
- Standard InChI
- InChI=1S/C14H12N2O2/c1-9-7-15-16(8-9)14(17)13-10(2)11-5-3-4-6-12(11)18-13/h3-8H,1-2H3
- Stored Murcko scaffold
- n1cccn1[CH]c2oc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.494
- 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 · 4258461
Mitochondrial Fusion
Dataset #19 · 4258461