Molecule card · MolClass #50954
17414513
17414513: 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
- 17414513Mitochondrial Fusion · compound_name
- MolClass ID
- 50954
- InChIKey
- MCMXDPBCCHGEDA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)c3cc(C(=O)Nc2nccs2)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C21H17N3OS/c1-13-7-8-14(2)16(11-13)19-12-17(15-5-3-4-6-18(15)23-19)20(25)24-21-22-9-10-26-21/h3-12H,1-2H3,(H,22,24,25)
- Stored Murcko scaffold
- n1ccsc1N[CH]c2cc(nc3ccccc32)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.571
- 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 · 17414513