Molecule card · MolClass #41760
17504033
17504033: 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
- 17504033Mitochondrial Fusion · compound_name
- MolClass ID
- 41760
- InChIKey
- NUSAWMHEBBSACJ-JYRVWZFOSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nn(CCC(=O)O)cc3(C=C2C(=O)N=C(N)S2)
- Standard InChI
- InChI=1S/C17H16N4O4S/c1-25-12-4-2-10(3-5-12)15-11(8-13-16(24)19-17(18)26-13)9-21(20-15)7-6-14(22)23/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,18,19,24)/b13-8-
- Stored Murcko scaffold
- N1=CSC([CH]1)=Cc2c[nH]nc2-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.521
- 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 · 17504033