Molecule card · MolClass #42585
3715590
3715590: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3715590Mitochondrial Fusion · compound_name
- MolClass ID
- 42585
- InChIKey
- OQIJBDWMBPQVDO-UHFFFAOYSA-N
- Canonical SMILES
- CCC2C(=O)C(=C(N)N2(c1ccccc1))c3ccccn3
- Standard InChI
- InChI=1S/C17H17N3O/c1-2-14-16(21)15(13-10-6-7-11-19-13)17(18)20(14)12-8-4-3-5-9-12/h3-11,14H,2,18H2,1H3
- Stored Murcko scaffold
- n1ccccc1C2=CN(c3ccccc3)C[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.154
- 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.
Mitochondrial Fusion
Dataset #19 · 3715590