Molecule card · MolClass #40895
4247016
4247016: 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
- 4247016Mitochondrial Fusion · compound_name
- MolClass ID
- 40895
- InChIKey
- QRWUIECHDMPYQU-QLBLWQCWSA-N
- Canonical SMILES
- CCOC(=O)N1CCC(CC1)N=C3C(O)=C(O)C3(=Nc2cccc(CC)c2)
- Standard InChI
- InChI=1S/C20H25N3O4/c1-3-13-6-5-7-15(12-13)22-17-16(18(24)19(17)25)21-14-8-10-23(11-9-14)20(26)27-4-2/h5-7,12,14,24-25H,3-4,8-11H2,1-2H3/b21-16-,22-17-
- Stored Murcko scaffold
- N(c1ccccc1)=C2C=CC2=NC3CC[N]CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 4247016