Molecule card · MolClass #47002
4245798
4245798: 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
- 4245798Mitochondrial Fusion · compound_name
- MolClass ID
- 47002
- InChIKey
- RWLJCAJPCWJDRU-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=CC2=NC(=CC(=O)N12)CN5C(=O)N(CCCC(=O)NCc3ccco3)C(=O)c4ccccc45
- Standard InChI
- InChI=1S/C27H25N5O5/c1-18-7-4-11-23-29-19(15-25(34)32(18)23)17-31-22-10-3-2-9-21(22)26(35)30(27(31)36)13-5-12-24(33)28-16-20-8-6-14-37-20/h2-4,6-11,14-15H,5,12-13,16-17H2,1H3,(H,28,33)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4ccccc43)CCC[CH]NCc5occc5
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.693
- 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 · 4245798