Molecule card · MolClass #45449
24818426
24818426: 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
- 24818426Mitochondrial Fusion · compound_name
- MolClass ID
- 45449
- InChIKey
- ZWMRWPAQYCKGCU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN2C(C)=C(C=C(NC(=O)c1ccccc1)C2(=O))C(C)=O
- Standard InChI
- InChI=1S/C18H18N2O3/c1-4-10-20-12(2)15(13(3)21)11-16(18(20)23)19-17(22)14-8-6-5-7-9-14/h4-9,11H,1,10H2,2-3H3,(H,19,22)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2ccccc2
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.
- 0782-6811#24885
- 24826743#43370
- 24817953#45168
- 17517074#45438
- 22410064#45499
- 22408444#48846
- CCN(CC)c1ccc(NC(=O)c2c(F)cccc2F)c(n1)N(CC)CC#154910
- Clc1cccc(C(=O)Nc2cccnc2)c1Cl#154993
- COc1ccc(NC(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cn1#154994
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.4
- 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 · 24818426