Molecule card · MolClass #30530
17513037
17513037: 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
- 17513037Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30530
- InChIKey
- JNQDEYJCINMXHF-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc1c(ncnc12)NNC(=O)Cc3ccccc3
- Standard InChI
- InChI=1S/C14H14N6O/c1-20-14-11(8-17-20)13(15-9-16-14)19-18-12(21)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,18,21)(H,15,16,19)
- Stored Murcko scaffold
- n1cc2c(ncnc2NN[CH]Cc3ccccc3)[nH]1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.275
- 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 · 17513037