Molecule card · MolClass #26208
852135
852135: 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
- 852135Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26208
- InChIKey
- ZJORCUMTKYGHKD-UHFFFAOYSA-N
- Canonical SMILES
- N#CC4=C(N)OC=1C(=O)C=C(CO)OC=1C34(C(=O)Nc2ccc(cc23)Cl)
- Standard InChI
- InChI=1S/C17H10ClN3O5/c18-7-1-2-11-9(3-7)17(16(24)21-11)10(5-19)15(20)26-13-12(23)4-8(6-22)25-14(13)17/h1-4,22H,6,20H2,(H,21,24)
- Stored Murcko scaffold
- O1C=CC2([CH]Nc3ccccc32)C=4OC=C[CH]C14
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.732 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.526
- 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 · 852135