Molecule card · MolClass #40109
14727387
14727387: 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
- 14727387Mitochondrial Fusion · compound_name
- MolClass ID
- 40109
- InChIKey
- CSNAEBHURXGNPM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccnc(c1)CSC(=N)Nc2ccccc2(OC)
- Standard InChI
- InChI=1S/C15H17N3O2S/c1-19-12-7-8-17-11(9-12)10-21-15(16)18-13-5-3-4-6-14(13)20-2/h3-9H,10H2,1-2H3,(H2,16,18)
- Stored Murcko scaffold
- n1ccccc1CS[CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.572
- 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 · 14727387