Molecule card · MolClass #29183
22414975
22414975: 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
- 22414975Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29183
- InChIKey
- CHHCFTPLTGREBD-YBFXNURJSA-N
- Canonical SMILES
- Cc1ccc(o1)C(C)=NNc3nnc4c2ccccc2n(C)c4(n3)
- Standard InChI
- InChI=1S/C17H16N6O/c1-10-8-9-14(24-10)11(2)19-21-17-18-16-15(20-22-17)12-6-4-5-7-13(12)23(16)3/h4-9H,1-3H3,(H,18,21,22)/b19-11+
- Stored Murcko scaffold
- n1nc2c(nc1NN=Cc3occc3)[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 22414975