Molecule card · MolClass #47718
24813872
24813872: 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
- 24813872Mitochondrial Fusion · compound_name
- MolClass ID
- 47718
- InChIKey
- PODRENQZVLJRTP-UHFFFAOYSA-N
- Canonical SMILES
- CCCCN(CC)C(=O)CSc1nc(O)c3c(n1)N(c2ccc(cc2)OCC)C(=S)S3
- Standard InChI
- InChI=1S/C21H26N4O3S3/c1-4-7-12-24(5-2)16(26)13-30-20-22-18-17(19(27)23-20)31-21(29)25(18)14-8-10-15(11-9-14)28-6-3/h8-11H,4-7,12-13H2,1-3H3,(H,22,23,27)
- Stored Murcko scaffold
- n1cnc2c(S[CH]N2c3ccccc3)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 478.655 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.733
- 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 · 24813872