Molecule card · MolClass #41643
24823089
24823089: 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
- 24823089Mitochondrial Fusion · compound_name
- MolClass ID
- 41643
- InChIKey
- IZKCKIYKSIIUFD-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C4C(C1)=Nc2nc(nc(O)c2C4(c3ccccc3))SC)
- Standard InChI
- InChI=1S/C20H21N3O2S/c1-20(2)9-12-15(13(24)10-20)14(11-7-5-4-6-8-11)16-17(21-12)22-19(26-3)23-18(16)25/h4-8,14,24H,9-10H2,1-3H3,(H,22,23,25)
- Stored Murcko scaffold
- n1cnc2N=C3C(=CCCC3)C(c4ccccc4)c2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.896
- 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 · 24823089