Molecule card · MolClass #39100
7967058
7967058: 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
- 7967058Mitochondrial Fusion · compound_name
- MolClass ID
- 39100
- InChIKey
- JXUPGPOABOEXNA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3C5=C(O)CCCC5(=Nc2nc(nn23)SCc4ccc(cc4)C(=O)O)
- Standard InChI
- InChI=1S/C25H24N4O5S/c1-33-19-11-10-16(12-20(19)34-2)22-21-17(4-3-5-18(21)30)26-24-27-25(28-29(22)24)35-13-14-6-8-15(9-7-14)23(31)32/h6-12,22,30H,3-5,13H2,1-2H3,(H,31,32)
- Stored Murcko scaffold
- n1c(nn2c1N=C3C(=CCCC3)C2c4ccccc4)SCc5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.549 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.167
- 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 · 7967058