Molecule card · MolClass #31545
4240865
4240865: 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
- 4240865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31545
- InChIKey
- XUPKASLYLOXEFB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCc1c(C)nc2c(cnn2(c1(C)))C(=O)O
- Standard InChI
- InChI=1S/C12H13N3O2/c1-4-5-9-7(2)14-11-10(12(16)17)6-13-15(11)8(9)3/h4,6H,1,5H2,2-3H3,(H,16,17)
- Stored Murcko scaffold
- n1cccn2nccc12
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
- 67.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.784
- 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 · 4240865