Molecule card · MolClass #41847
24812887
24812887: 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
- 24812887Mitochondrial Fusion · compound_name
- MolClass ID
- 41847
- InChIKey
- SMCHFFMCJXFBCY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)C2CCCN(C2)C4=NN3C(=O)C=C(C)N=C3S4
- Standard InChI
- InChI=1S/C20H23N5O2S/c1-13-5-7-15(8-6-13)11-21-18(27)16-4-3-9-24(12-16)20-23-25-17(26)10-14(2)22-19(25)28-20/h5-8,10,16H,3-4,9,11-12H2,1-2H3,(H,21,27)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCCC([CH]NCc4ccccc4)C3
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.
- 4244137#43154
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.788
- 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 · 24812887