Molecule card · MolClass #29369
17387428
17387428: 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
- 17387428Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29369
- InChIKey
- MMZWSFNYCGTFBE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N(C)C(c1ccccc1Cl)c2nnnn2c3c(C)cccc3(C)
- Standard InChI
- InChI=1S/C20H22ClN5O/c1-5-17(27)25(4)19(15-11-6-7-12-16(15)21)20-22-23-24-26(20)18-13(2)9-8-10-14(18)3/h6-12,19H,5H2,1-4H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)Cc3ccccc3
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.
- 1919645#16420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.875 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.228
- 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 · 17387428