Molecule card · MolClass #26199
17386367
17386367: 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
- 17386367Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26199
- InChIKey
- HKJRKVMKBWLDEL-UHFFFAOYSA-N
- Canonical SMILES
- COCCOC=3C=NN(c1cc(ncn1)Oc2ccc(C)cc2)C(=O)C=3Cl
- Standard InChI
- InChI=1S/C18H17ClN4O4/c1-12-3-5-13(6-4-12)27-16-9-15(20-11-21-16)23-18(24)17(19)14(10-22-23)26-8-7-25-2/h3-6,9-11H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc(cc1Oc2ccccc2)N3N=CC=C[CH]3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.806 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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 · 17386367