Molecule card · MolClass #49939
22413484
22413484: 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
- 22413484Mitochondrial Fusion · compound_name
- MolClass ID
- 49939
- InChIKey
- TYVVZRKDKNAKQL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)c4nc(nc3cc(OC)c(cc34)OC)C5CCC5
- Standard InChI
- InChI=1S/C25H30N4O3/c1-30-21-10-5-4-9-20(21)28-11-13-29(14-12-28)25-18-15-22(31-2)23(32-3)16-19(18)26-24(27-25)17-7-6-8-17/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2c(nc1C3CCC3)N4CCN(c5ccccc5)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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.639
- 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 · 22413484