Molecule card · MolClass #26460
17402923
17402923: 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
- 17402923Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26460
- InChIKey
- MNAQRWTVZJATSM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2c(n1)n(C)nc2n3cccc3
- Standard InChI
- InChI=1S/C13H14N4/c1-9-8-10(2)14-12-11(9)13(15-16(12)3)17-6-4-5-7-17/h4-8H,1-3H3
- Stored Murcko scaffold
- n1cccc2c1[nH]nc2-n3cccc3
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
- 2
- 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
- 35.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.173
- 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 · 17402923