Molecule card · MolClass #48104
7970884
7970884: 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
- 7970884Mitochondrial Fusion · compound_name
- MolClass ID
- 48104
- InChIKey
- GLJNIMKVGYZRBZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(c3c(O)n2nc(C)nc2s3)N4CCc5ccccc5(C4)
- Standard InChI
- InChI=1S/C22H22N4O2S/c1-14-23-22-26(24-14)21(27)20(29-22)19(16-8-5-9-18(12-16)28-2)25-11-10-15-6-3-4-7-17(15)13-25/h3-9,12,19,27H,10-11,13H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4Cc5ccccc5CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.521
- 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 · 7970884