Molecule card · MolClass #44740
14739267
14739267: 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
- 14739267Mitochondrial Fusion · compound_name
- MolClass ID
- 44740
- InChIKey
- VTBVJCRDJRPHLQ-QINSGFPZSA-N
- Canonical SMILES
- O=C4C(=Cc1cccs1)N=C(c2cccs2)N4(Nc3ccccc3)
- Standard InChI
- InChI=1S/C18H13N3OS2/c22-18-15(12-14-8-4-10-23-14)19-17(16-9-5-11-24-16)21(18)20-13-6-2-1-3-7-13/h1-12,20H/b15-12-
- Stored Murcko scaffold
- N=1C(=Cc2sccc2)[CH]N(Nc3ccccc3)C1c4sccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.636
- 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 · 14739267