Molecule card · MolClass #33431
859025
859025: 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
- 859025Antifungal Pump Inhibitors · compound_name859025Mitochondrial Fusion · compound_name
- MolClass ID
- 33431
- InChIKey
- SEECRKZULXMXNV-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)N(C(=O)NCC)n1c(C)nnc1(C)
- Standard InChI
- InChI=1S/C10H18N6O2/c1-5-11-9(17)16(10(18)12-6-2)15-7(3)13-14-8(15)4/h5-6H2,1-4H3,(H,11,17)(H,12,18)
- Stored Murcko scaffold
- n1nc[nH]c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.23
- 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 · 859025
Mitochondrial Fusion
Dataset #19 · 859025