Molecule card · MolClass #48053
4242351
4242351: 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
- 4242351Mitochondrial Fusion · compound_name
- MolClass ID
- 48053
- InChIKey
- FWPIJAKCXWYLJB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)CCCNC(=O)c1ccc3c(c1)NC(=O)C(N2CCOCC2)S3
- Standard InChI
- InChI=1S/C21H32N4O3S/c1-3-4-9-24(2)10-5-8-22-19(26)16-6-7-18-17(15-16)23-20(27)21(29-18)25-11-13-28-14-12-25/h6-7,15,21H,3-5,8-14H2,1-2H3,(H,22,26)(H,23,27)
- Stored Murcko scaffold
- O1CCN(CC1)C2Sc3ccccc3N[CH]2
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.
- 4241427#40203
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.579
- 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 · 4242351