Molecule card · MolClass #37075
862158
862158: 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
- 862158Mitochondrial Fusion · compound_name
- MolClass ID
- 37075
- InChIKey
- VAXQCCHSGBHNED-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc5c(cc2(CO1))c4N=CN(CC(=O)NCc3ccco3)C(=O)c4s5)
- Standard InChI
- InChI=1S/C21H20N4O4S/c1-21(2)7-15-12(10-29-21)6-14-17-18(30-19(14)24-15)20(27)25(11-23-17)9-16(26)22-8-13-4-3-5-28-13/h3-6,11H,7-10H2,1-2H3,(H,22,26)
- Stored Murcko scaffold
- N1=CN([CH]c2sc3nc4c(cc3c12)COCC4)C[CH]NCc5occc5
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.326
- 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 · 862158