Molecule card · MolClass #28826
3716781
3716781: 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
- 3716781Antifungal Pump Inhibitors · compound_name3716781Mitochondrial Fusion · compound_name
- MolClass ID
- 28826
- InChIKey
- BLXBDNJDLVZODJ-OWBHPGMISA-N
- Canonical SMILES
- N#CC(=C1CCCN1)c2ccc3ccccc3(n2)
- Standard InChI
- InChI=1S/C15H13N3/c16-10-12(14-6-3-9-17-14)15-8-7-11-4-1-2-5-13(11)18-15/h1-2,4-5,7-8,17H,3,6,9H2/b14-12-
- Stored Murcko scaffold
- n1c(ccc2ccccc12)C=C3NCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.299
- 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 · 3716781
Mitochondrial Fusion
Dataset #19 · 3716781