Molecule card · MolClass #30531
4249054
4249054: 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
- 4249054Antifungal Pump Inhibitors · compound_name4249054Mitochondrial Fusion · compound_name
- MolClass ID
- 30531
- InChIKey
- BXZMDFCSGHUUQF-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nncc4c1ccccc1n(Cc2ccccc2)c34
- Standard InChI
- InChI=1S/C17H13N3O/c21-17-16-14(10-18-19-17)13-8-4-5-9-15(13)20(16)11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,21)
- Stored Murcko scaffold
- n1ncc2c(c1)c3ccccc3n2Cc4ccccc4
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.
- 4244656#38197
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.785
- 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 · 4249054
Mitochondrial Fusion
Dataset #19 · 4249054