Molecule card · MolClass #51709
14731398
14731398: 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
- 14731398Mitochondrial Fusion · compound_name
- MolClass ID
- 51709
- InChIKey
- CDVIOAVAALDJEQ-UHFFFAOYSA-N
- Canonical SMILES
- CCSc3nnc(NC(=O)COc1ccc2ccccc2(c1))s3
- Standard InChI
- InChI=1S/C16H15N3O2S2/c1-2-22-16-19-18-15(23-16)17-14(20)10-21-13-8-7-11-5-3-4-6-12(11)9-13/h3-9H,2,10H2,1H3,(H,17,18,20)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]COc2ccc3ccccc3c2
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.
- 14745860#51391
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.325
- 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 · 14731398