Molecule card · MolClass #30724
24824733
24824733: 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
- 24824733Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30724
- InChIKey
- HNSUEZTWRUXEHD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(CCCO)nc2(n1)
- Standard InChI
- InChI=1S/C10H14N4O/c1-7-6-8(2)14-10(11-7)12-9(13-14)4-3-5-15/h6,15H,3-5H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cccnc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.245 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.341
- 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 · 24824733