Molecule card · MolClass #48101
4249595
4249595: 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
- 4249595Mitochondrial Fusion · compound_name
- MolClass ID
- 48101
- InChIKey
- MIAQJYKHUGWNED-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C(c3c(O)n2nc(C)nc2s3)N4CCC5(CC4)(OCCO5)
- Standard InChI
- InChI=1S/C20H24N4O4S/c1-13-21-19-24(22-13)18(25)17(29-19)16(14-4-3-5-15(12-14)26-2)23-8-6-20(7-9-23)27-10-11-28-20/h3-5,12,16,25H,6-11H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(sc12)C(c3ccccc3)N4CCC5(OCCO5)CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.049
- 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 · 4249595