Molecule card · MolClass #39439
4257487
4257487: 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
- 4257487Mitochondrial Fusion · compound_name
- MolClass ID
- 39439
- InChIKey
- VCUCNQUBAZWSOP-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=2C(N)=C(C#N)C(OC=2(C1))c3ccncc3)
- Standard InChI
- InChI=1S/C17H17N3O2/c1-17(2)7-12(21)14-13(8-17)22-16(11(9-18)15(14)19)10-3-5-20-6-4-10/h3-6,16H,7-8,19H2,1-2H3
- Stored Murcko scaffold
- n1ccc(cc1)C2OC3=C(C=C2)[CH]CCC3
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
- 5
- 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
- 89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.003
- 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 · 4257487