Molecule card · MolClass #41996
4240976
4240976: 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
- 4240976Mitochondrial Fusion · compound_name
- MolClass ID
- 41996
- InChIKey
- MHCBZYVWEHBVTC-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(OCC)c(c1)NC(=O)C2CCN(CC2)C4=NN3C(=O)C=C(C)N=C3S4
- Standard InChI
- InChI=1S/C22H27N5O4S/c1-4-30-16-6-7-18(31-5-2)17(13-16)24-20(29)15-8-10-26(11-9-15)22-25-27-19(28)12-14(3)23-21(27)32-22/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,24,29)
- Stored Murcko scaffold
- N=1C=C[CH]N2N=C(SC12)N3CCC([CH]Nc4ccccc4)CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.883
- 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 · 4240976