Molecule card · MolClass #30235
26731918
26731918: 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
- 26731918Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30235
- InChIKey
- ASJKXLWMEDOKEV-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)Oc1cc(ccn1)c3ccnc(Nc2cccc(c2)Cl)n3
- Standard InChI
- InChI=1S/C19H19ClN4O/c1-3-13(2)25-18-11-14(7-9-21-18)17-8-10-22-19(24-17)23-16-6-4-5-15(20)12-16/h4-13H,3H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1ccc(cc1)-c2nc(ncc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.952
- 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 · 26731918