Molecule card · MolClass #26990
26725854
26725854: 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
- 26725854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26990
- InChIKey
- ZQAAQDYTJWQDAR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(O)c3c(n1)c2C(CC(=O)Nc2s3)c4ccccc4Cl
- Standard InChI
- InChI=1S/C16H12ClN3O2S/c1-7-18-13-12-9(8-4-2-3-5-10(8)17)6-11(21)20-16(12)23-14(13)15(22)19-7/h2-5,9H,6H2,1H3,(H,20,21)(H,18,19,22)
- Stored Murcko scaffold
- n1cnc2c(sc3N[CH]CC(c4ccccc4)c23)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.805 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.495
- 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 · 26725854