Molecule card · MolClass #41363
14726546
14726546: 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
- 14726546Mitochondrial Fusion · compound_name
- MolClass ID
- 41363
- InChIKey
- BMMFSFJKCONAPU-GDNBJRDFSA-N
- Canonical SMILES
- CCOC(=O)C=3C(c1cccnc1)C(=C(N)N4C(=O)C(=Cc2cccnc2)SC=34)C(=O)OC
- Standard InChI
- InChI=1S/C23H20N4O5S/c1-3-32-23(30)18-16(14-7-5-9-26-12-14)17(22(29)31-2)19(24)27-20(28)15(33-21(18)27)10-13-6-4-8-25-11-13/h4-12,16H,3,24H2,1-2H3/b15-10-
- Stored Murcko scaffold
- n1cccc(c1)C=C2SC3=CC(C=CN3[CH]2)c4cnccc4
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.
- 844731#40535
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.604
- 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 · 14726546