Molecule card · MolClass #51020
17412566
17412566: 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
- 17412566Mitochondrial Fusion · compound_name
- MolClass ID
- 51020
- InChIKey
- CIDRMTABINCFNT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c1CCCCc1sc2n4c(C)cc(C=C3C(=O)NC(NC3(=O))=S)c4(C)
- Standard InChI
- InChI=1S/C22H23N3O4S2/c1-4-29-21(28)17-14-7-5-6-8-16(14)31-20(17)25-11(2)9-13(12(25)3)10-15-18(26)23-22(30)24-19(15)27/h9-10H,4-8H2,1-3H3,(H2,23,24,26,27,30)
- Stored Murcko scaffold
- s1c(cc2c1CCCC2)-n3ccc(C=C4[CH]N[CH]N[CH]4)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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 149.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.569 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.311
- 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 · 17412566