Molecule card · MolClass #31380
24784424
24784424: 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
- 24784424Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31380
- InChIKey
- XDCFDZSYMKTKIL-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCc1cnn(C)c1)Cc3nc(CC2CC2)no3
- Standard InChI
- InChI=1S/C14H21N5O/c1-18(6-5-12-8-15-19(2)9-12)10-14-16-13(17-20-14)7-11-3-4-11/h8-9,11H,3-7,10H2,1-2H3
- Stored Murcko scaffold
- n1cc(c[nH]1)CCNCc2nc(no2)CC3CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.586
- 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 · 24784424