Molecule card · MolClass #26833
24819085
24819085: 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
- 24819085Antifungal Pump Inhibitors · compound_name24819085Mitochondrial Fusion · compound_name
- MolClass ID
- 26833
- InChIKey
- REAGPEWTSVOCDD-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(c1cnn(C)c1(N))n2(CCCN(C)C)
- Standard InChI
- InChI=1S/C12H21N7/c1-9-15-16-12(10-8-14-18(4)11(10)13)19(9)7-5-6-17(2)3/h8H,5-7,13H2,1-4H3
- Stored Murcko scaffold
- n1nc([nH]c1)-c2cn[nH]c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.921
- 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 · 24819085
Mitochondrial Fusion
Dataset #19 · 24819085