Molecule card · MolClass #47099
4250803
4250803: 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
- 4250803Mitochondrial Fusion · compound_name
- MolClass ID
- 47099
- InChIKey
- ABHPNTWSMRGXRE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=C(NC(=O)N1C2CCCCC2)N3CCC4(CC3)(OCCO4)
- Standard InChI
- InChI=1S/C17H25N3O4/c21-15-12-14(18-16(22)20(15)13-4-2-1-3-5-13)19-8-6-17(7-9-19)23-10-11-24-17/h12-13H,1-11H2,(H,18,22)
- Stored Murcko scaffold
- O1CCOC12CCN(C3=C[CH]N([CH]N3)C4CCCCC4)CC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2
- 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 · 4250803