Molecule card · MolClass #40897
3712405
3712405: 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
- 3712405Mitochondrial Fusion · compound_name
- MolClass ID
- 40897
- InChIKey
- IYVTYCILCRYFGX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc3c(cc1Cl)SC(NCCCN2CCOCC2)=NS3(=O)(=O)
- Standard InChI
- InChI=1S/C16H20ClN3O5S2/c1-24-15(21)11-9-14-13(10-12(11)17)26-16(19-27(14,22)23)18-3-2-4-20-5-7-25-8-6-20/h9-10H,2-8H2,1H3,(H,18,19)
- Stored Murcko scaffold
- N=1Sc2ccccc2SC1NCCCN3CCOCC3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 130.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.933 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.709
- 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 · 3712405