Molecule card · MolClass #26561
4264010
4264010: 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
- 4264010Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26561
- InChIKey
- HWEPUWLRTVAAPL-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nnc(O)nc2(NCC1CCCO1)
- Standard InChI
- InChI=1S/C9H14N4O2/c1-6-8(11-9(14)13-12-6)10-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H2,10,11,13,14)
- Stored Murcko scaffold
- n1ncc(nc1)NCC2OCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.263
- 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 · 4264010