Molecule card · MolClass #49397
24807142
24807142: 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
- 24807142Mitochondrial Fusion · compound_name
- MolClass ID
- 49397
- InChIKey
- FBRDKGJFQONYFQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN3C(=O)C(C(=O)Nc1nnc(C(C)C)s1)=C(O)c2ccccc23
- Standard InChI
- InChI=1S/C19H22N4O3S/c1-4-5-10-23-13-9-7-6-8-12(13)15(24)14(18(23)26)16(25)20-19-22-21-17(27-19)11(2)3/h6-9,11,24H,4-5,10H2,1-3H3,(H,20,22,25)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2cnc3ccccc3c2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.028
- 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 · 24807142