Molecule card · MolClass #33300
24809137
24809137: 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
- 24809137Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33300
- InChIKey
- MXVQLLCNOKPDHM-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(Cc1ccccc1)C(=O)C2C(C(C#N)C#N)c3ccncc3
- Standard InChI
- InChI=1S/C20H17N5O/c1-14-18(19(17(11-21)12-22)16-7-9-23-10-8-16)20(26)25(24-14)13-15-5-3-2-4-6-15/h2-10,17-19H,13H2,1H3
- Stored Murcko scaffold
- n1ccc(cc1)CC2C=NN([CH]2)Cc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.83
- 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 · 24809137