Molecule card · MolClass #40063
3712007
3712007: 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
- 3712007Mitochondrial Fusion · compound_name
- MolClass ID
- 40063
- InChIKey
- YPTXWZJIXUVQNH-XIEYBQDHSA-N
- Canonical SMILES
- CC=3C=CC4=NC(NCCCN1CCOCC1)=C(C=NCCCN2CCOCC2)C(=O)N4(C=3)
- Standard InChI
- InChI=1S/C24H36N6O3/c1-20-4-5-22-27-23(26-7-3-9-29-12-16-33-17-13-29)21(24(31)30(22)19-20)18-25-6-2-8-28-10-14-32-15-11-28/h4-5,18-19,26H,2-3,6-17H2,1H3/b25-18+
- Stored Murcko scaffold
- N(=CC=1[CH]N2C=CC=CC2=NC1NCCCN3CCOCC3)CCCN4CCOCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.582 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.661
- 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 · 3712007