Molecule card · MolClass #15681
1165751
1165751: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17414126Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 15681
- InChIKey
- UQMBSMGWNYDKQH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc4c2c(ccc(C)c2([nH]1))ncn4(c3ccccc3)
- Standard InChI
- InChI=1S/C18H15N3/c1-12-8-9-15-17-16(10-13(2)20-18(12)17)21(11-19-15)14-6-4-3-5-7-14/h3-11H,1-2H3
- Stored Murcko scaffold
- n1ccc2c3c1cccc3N=CN2c4ccccc4
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
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.571
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1165751
Antifungal Pump Inhibitors
Dataset #18 · 17414126