Molecule card · MolClass #12699
1620288
1620288: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24816500Mitochondrial Fusion · compound_name
- MolClass ID
- 12699
- InChIKey
- DPATXIOWAAARMH-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)CC(O)COc2ccc(cc2)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C24H36N2O2/c1-25-6-8-26(9-7-25)16-22(27)17-28-23-4-2-21(3-5-23)24-13-18-10-19(14-24)12-20(11-18)15-24/h2-5,18-20,22,27H,6-17H2,1H3
- Stored Murcko scaffold
- O(c1ccc(cc1)C23CC4CC(CC(C4)C2)C3)CCCN5CCNCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.042
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1620288
Mitochondrial Fusion
Dataset #19 · 24816500