Molecule card · MolClass #47686
17412507
17412507: 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
- 17412507Mitochondrial Fusion · compound_name
- MolClass ID
- 47686
- InChIKey
- HXURILCBOQNDPH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1ccc(cc1(OC))C3CC(=O)n2nc(nc2S3)C56(CC4CC(CC(C4)C5)C6)
- Standard InChI
- InChI=1S/C24H29N3O3S/c1-3-30-18-5-4-17(9-19(18)29-2)20-10-21(28)27-23(31-20)25-22(26-27)24-11-14-6-15(12-24)8-16(7-14)13-24/h4-5,9,14-16,20H,3,6-8,10-13H2,1-2H3
- Stored Murcko scaffold
- n1c2SC(c3ccccc3)C[CH]n2nc1C45CC6CC(CC(C6)C4)C5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.572 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.607
- 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 · 17412507