Molecule card · MolClass #50573
17509013
17509013: 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
- 17509013Mitochondrial Fusion · compound_name
- MolClass ID
- 50573
- InChIKey
- KDOPUKOTJDLFQA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1ccc3c(c1)nc(c2ccccc2)s3
- Standard InChI
- InChI=1S/C17H15NO2S/c1-2-20-16(19)11-12-8-9-15-14(10-12)18-17(21-15)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.675
- 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 · 17509013