Molecule card · MolClass #35479
861459
861459: 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
- 861459Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35479
- InChIKey
- NZHGVAHLWLIGBW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)c(NC(=O)CSc3nnc(c1ccncc1)n3(Cc2ccco2))c(c4)Cl
- Standard InChI
- InChI=1S/C22H20ClN5O2S/c1-14-10-15(2)20(18(23)11-14)25-19(29)13-31-22-27-26-21(16-5-7-24-8-6-16)28(22)12-17-4-3-9-30-17/h3-11H,12-13H2,1-2H3,(H,25,29)
- Stored Murcko scaffold
- n1nc(-c2ccncc2)n(c1SC[CH]Nc3ccccc3)Cc4occc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 453.946 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.971
- 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 · 861459