Molecule card · MolClass #50619
17507031
17507031: 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
- 17507031Mitochondrial Fusion · compound_name
- MolClass ID
- 50619
- InChIKey
- SNNWIBXDGDALNQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C4(C)(CC(C)(C)N(C(=O)CSc2nnc(C)s2)c3ccccc34)
- Standard InChI
- InChI=1S/C24H27N3OS2/c1-16-10-12-18(13-11-16)24(5)15-23(3,4)27(20-9-7-6-8-19(20)24)21(28)14-29-22-26-25-17(2)30-22/h6-13H,14-15H2,1-5H3
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]N2c3ccccc3C(c4ccccc4)CC2
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.
- 17509207#50558
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 99.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.624 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.451
- 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 · 17507031