Molecule card · MolClass #41185
4249777
4249777: 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
- 4249777Mitochondrial Fusion · compound_name
- MolClass ID
- 41185
- InChIKey
- ZMMDMQRRWVHRBA-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CC1)NC(=O)c3cc2CS(=O)(=O)Cc2s3
- Standard InChI
- InChI=1S/C14H19NO3S2/c1-9-2-4-11(5-3-9)15-14(16)12-6-10-7-20(17,18)8-13(10)19-12/h6,9,11H,2-5,7-8H2,1H3,(H,15,16)
- Stored Murcko scaffold
- s1c([CH]NC2CCCCC2)cc3c1CSC3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.341
- 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 · 4249777