Molecule card · MolClass #40506
3715161
3715161: 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
- 3715161Mitochondrial Fusion · compound_name
- MolClass ID
- 40506
- InChIKey
- HVNQMALYISKPMZ-UHFFFAOYSA-N
- Canonical SMILES
- OCC3=CC(=O)C(O)=C(CN1CCN(CC1)c2ccccc2)O3
- Standard InChI
- InChI=1S/C17H20N2O4/c20-12-14-10-15(21)17(22)16(23-14)11-18-6-8-19(9-7-18)13-4-2-1-3-5-13/h1-5,10,20,22H,6-9,11-12H2
- Stored Murcko scaffold
- O1C=C[CH]C=C1CN2CCN(c3ccccc3)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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.562
- 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 · 3715161