Molecule card · MolClass #40008
861152
861152: 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
- 861152Mitochondrial Fusion · compound_name
- MolClass ID
- 40008
- InChIKey
- JRXGQPDRQYXBSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C4=NC(C=2COC(C)(C)CC=2N4(Cc3ccco3))=S
- Standard InChI
- InChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3
- Stored Murcko scaffold
- N=1[CH]C2=C(N(C1c3ccccc3)Cc4occc4)CCOC2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.73
- 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 · 861152