Molecule card · MolClass #29972
844634
844634: 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
- 844634Antifungal Pump Inhibitors · compound_name844634Mitochondrial Fusion · compound_name
- MolClass ID
- 29972
- InChIKey
- PXLDLQPLCKANSY-UHFFFAOYSA-N
- Canonical SMILES
- Cn1c(nnc1S)C2CCCN2(C(=O)OC(C)(C)C)
- Standard InChI
- InChI=1S/C12H20N4O2S/c1-12(2,3)18-11(17)16-7-5-6-8(16)9-13-14-10(19)15(9)4/h8H,5-7H2,1-4H3,(H,14,19)
- Stored Murcko scaffold
- n1nc([nH]c1)C2[N]CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 844634
Mitochondrial Fusion
Dataset #19 · 844634