Molecule card · MolClass #51381
14745378
14745378: 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
- 14745378Mitochondrial Fusion · compound_name
- MolClass ID
- 51381
- InChIKey
- PWHFANGZFYULQN-PRUPWKLTSA-N
- Canonical SMILES
- CCN=C2N(N=Cc1ccc(OC)c(O)c1)C(=CS2)c3ccco3
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-3-18-17-20(13(11-24-17)15-5-4-8-23-15)19-10-12-6-7-16(22-2)14(21)9-12/h4-11,21H,3H2,1-2H3/b18-17-,19-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC=C2c3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.291
- 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 · 14745378