Molecule card · MolClass #45707
7973736
7973736: 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
- 7973736Mitochondrial Fusion · compound_name
- MolClass ID
- 45707
- InChIKey
- OCHJVTCSWXXNFA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNCc1cccn1c3c(C#N)c2CCCCc2s3
- Standard InChI
- InChI=1S/C17H19N3S/c1-2-9-19-12-13-6-5-10-20(13)17-15(11-18)14-7-3-4-8-16(14)21-17/h2,5-6,10,19H,1,3-4,7-9,12H2
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)-n3cccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.42 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.501
- 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 · 7973736