Molecule card · MolClass #29650
858040
858040: 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
- 858040Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29650
- InChIKey
- IXDNJYUQEOXDQJ-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(=O)Nn1c(C)nnc1(C)
- Standard InChI
- InChI=1S/C7H13N5O/c1-4-8-7(13)11-12-5(2)9-10-6(12)3/h4H2,1-3H3,(H2,8,11,13)
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.823
- 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 · 858040