Molecule card · MolClass #33071
856071
856071: 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
- 856071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33071
- InChIKey
- MYDGNXVFYRZQHD-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3nc2c(C(=O)N(C)C(=O)N2(C))n3(C)
- Standard InChI
- InChI=1S/C13H16N6O2/c1-7-6-8(2)19(15-7)12-14-10-9(16(12)3)11(20)18(5)13(21)17(10)4/h6H,1-5H3
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)-n3nccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.306 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.897
- 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 · 856071