Molecule card · MolClass #50917
17415720
17415720: 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
- 17415720Mitochondrial Fusion · compound_name
- MolClass ID
- 50917
- InChIKey
- CQIIGBMHAQTTIL-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(C)c(c1)OCCNC(=O)c2cc(ccc2Cl)SC
- Standard InChI
- InChI=1S/C20H24ClNO2S/c1-13(2)15-6-5-14(3)19(11-15)24-10-9-22-20(23)17-12-16(25-4)7-8-18(17)21/h5-8,11-13H,9-10H2,1-4H3,(H,22,23)
- Stored Murcko scaffold
- O(c1ccccc1)CCN[CH]c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.93 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.149
- 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 · 17415720