Molecule card · MolClass #27245
26661652
26661652: 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
- 26661652Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27245
- InChIKey
- YNHIICDWLZREMH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3nnc4c2ccccc2n(C)c4(n3)
- Standard InChI
- InChI=1S/C15H14N6/c1-9-8-10(2)21(19-9)15-16-14-13(17-18-15)11-6-4-5-7-12(11)20(14)3/h4-8H,1-3H3
- Stored Murcko scaffold
- n1nc2c(nc1-n3nccc3)[nH]c4ccccc24
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.
- 843902#52524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 61.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.815
- 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 · 26661652