Molecule card · MolClass #32181
24817850
24817850: 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
- 24817850Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32181
- InChIKey
- PMMXKYYFESLKBS-XNTDXEJSSA-N
- Canonical SMILES
- COC(=O)NN=C(C)c1ccc(cc1)n2ccnc2
- Standard InChI
- InChI=1S/C13H14N4O2/c1-10(15-16-13(18)19-2)11-3-5-12(6-4-11)17-8-7-14-9-17/h3-9H,1-2H3,(H,16,18)/b15-10+
- Stored Murcko scaffold
- n1ccn(c1)-c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.439
- 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 · 24817850