Molecule card · MolClass #51391
14745860
14745860: 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
- 14745860Mitochondrial Fusion · compound_name
- MolClass ID
- 51391
- InChIKey
- YVYPQEQPSCAECC-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc3nnc(NC(=O)COc1ccc2ccccc2(c1))s3
- Standard InChI
- InChI=1S/C17H15N3O2S2/c1-2-9-23-17-20-19-16(24-17)18-15(21)11-22-14-8-7-12-5-3-4-6-13(12)10-14/h2-8,10H,1,9,11H2,(H,18,19,21)
- 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.
- 14731398#51709
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.317
- 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 · 14745860