Molecule card · MolClass #43238
17509795
17509795: 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
- 17509795Mitochondrial Fusion · compound_name
- MolClass ID
- 43238
- InChIKey
- KLQGMJAALSYNHX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))N5C(=O)c2c(C)c(C)sc2N(CC3=CC(=O)N4C=CC=CC4(=N3))C5(=O)
- Standard InChI
- InChI=1S/C25H22N4O3S/c1-14-8-9-19(11-15(14)2)29-23(31)22-16(3)17(4)33-24(22)28(25(29)32)13-18-12-21(30)27-10-6-5-7-20(27)26-18/h5-12H,13H2,1-4H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4ccsc43)c5ccccc5
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.494
- 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 · 17509795