Molecule card · MolClass #44646
4247521
4247521: 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
- 4247521Mitochondrial Fusion · compound_name
- MolClass ID
- 44646
- InChIKey
- NUQLXTFICUERFY-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(C)CCNC(=O)c1ccc3c(c1)NC(=O)C(N2CCCCC2)S3
- Standard InChI
- InChI=1S/C21H32N4O2S/c1-3-4-11-24(2)14-10-22-19(26)16-8-9-18-17(15-16)23-20(27)21(28-18)25-12-6-5-7-13-25/h8-9,15,21H,3-7,10-14H2,1-2H3,(H,22,26)(H,23,27)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]C1N3CCCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.485
- 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 · 4247521