Molecule card · MolClass #40349
24812871
24812871: 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
- 24812871Mitochondrial Fusion · compound_name
- MolClass ID
- 40349
- InChIKey
- LPOWBWKLQDBKET-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)NC(=O)C(C)N4c2ccccc2C3=NC(=O)C=C(C)N34
- Standard InChI
- InChI=1S/C22H21N5O3/c1-13-12-20(29)25-21-18-6-4-5-7-19(18)27(26(13)21)14(2)22(30)24-17-10-8-16(9-11-17)23-15(3)28/h4-12,14H,1-3H3,(H,23,28)(H,24,30)
- Stored Murcko scaffold
- N=1[CH]C=CN2C1c3ccccc3N2C[CH]Nc4ccccc4
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
- 8
- 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
- 94.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.957
- 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 · 24812871