Molecule card · MolClass #30020
22404423
22404423: 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
- 22404423Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30020
- InChIKey
- ZXUTUFBDUNXMLT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc2NC3c4ccccc4(CC3(c2(c1)))
- Standard InChI
- InChI=1S/C18H19N/c1-11(2)12-7-8-17-15(9-12)16-10-13-5-3-4-6-14(13)18(16)19-17/h3-9,11,16,18-19H,10H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)NC3c4ccccc4CC23
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.448
- 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 · 22404423