Molecule card · MolClass #44831
17507205
17507205: 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
- 17507205Mitochondrial Fusion · compound_name
- MolClass ID
- 44831
- InChIKey
- RIBOKAIPSCLSFC-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccc(C)c2c5(cc(C)c1nnc(n12)SCC(=O)NCc3ccc4OCOc4(c3))
- Standard InChI
- InChI=1S/C23H22N4O3S/c1-13-4-5-14(2)21-17(13)8-15(3)22-25-26-23(27(21)22)31-11-20(28)24-10-16-6-7-18-19(9-16)30-12-29-18/h4-9H,10-12H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- n1nc2ccc3ccccc3n2c1SC[CH]NCc4ccc5OCOc5c4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.513 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.877
- 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 · 17507205