Molecule card · MolClass #49063
24827247
24827247: 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
- 24827247Mitochondrial Fusion · compound_name
- MolClass ID
- 49063
- InChIKey
- BIBRTXYGPDSHRK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c3cc(c1ccccc1)sc3(n2))N4CCN(CC4)Cc5ccc6OCOc6(c5)
- Standard InChI
- InChI=1S/C25H24N4O2S/c1-17-26-24(20-14-23(32-25(20)27-17)19-5-3-2-4-6-19)29-11-9-28(10-12-29)15-18-7-8-21-22(13-18)31-16-30-21/h2-8,13-14H,9-12,15-16H2,1H3
- Stored Murcko scaffold
- n1cnc(c2cc(sc12)-c3ccccc3)N4CCN(Cc5ccc6OCOc6c5)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.551 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.372
- 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 · 24827247