Molecule card · MolClass #29223
862875
862875: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 862875Antifungal Pump Inhibitors · compound_name862875Mitochondrial Fusion · compound_name
- MolClass ID
- 29223
- InChIKey
- HSJRVFXPQABKJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CC(c1ccc(cc1)Cl)n3nc(nc3(N2))N4C(=O)CCC4(=O)
- Standard InChI
- InChI=1S/C15H12ClN5O3/c16-9-3-1-8(2-4-9)10-7-11(22)17-14-18-15(19-21(10)14)20-12(23)5-6-13(20)24/h1-4,10H,5-7H2,(H,17,18,19,22)
- Stored Murcko scaffold
- n1c(nn2c1N[CH]CC2c3ccccc3)N4[CH]CC[CH]4
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.
- 3119119#17721
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.804
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 862875
Mitochondrial Fusion
Dataset #19 · 862875