Molecule card · MolClass #37112
17516452
17516452: 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
- 17516452Mitochondrial Fusion · compound_name
- MolClass ID
- 37112
- InChIKey
- ZMSOBSISQWQCPE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccsc1C5Nc2ccccc2c4nc3ccccc3n45
- Standard InChI
- InChI=1S/C19H15N3S/c1-12-10-11-23-17(12)19-20-14-7-3-2-6-13(14)18-21-15-8-4-5-9-16(15)22(18)19/h2-11,19-20H,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4NC3c5sccc5
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.
- 17504546#50678
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.729
- 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 · 17516452