Molecule card · MolClass #48436
17510276
17510276: 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
- 17510276Mitochondrial Fusion · compound_name
- MolClass ID
- 48436
- InChIKey
- XSOJSWOJCVCGQL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))N5C(=O)c2ccccc2N(CC3=CC(=O)N4C=CC=CC4(=N3))C5(=O)
- Standard InChI
- InChI=1S/C26H22N4O6/c1-34-20-13-17(14-21(35-2)24(20)36-3)30-25(32)18-8-4-5-9-19(18)29(26(30)33)15-16-12-23(31)28-11-7-6-10-22(28)27-16/h4-14H,15H2,1-3H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4ccccc43)c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 486.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.405
- 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 · 17510276