Molecule card · MolClass #28940
49676155
49676155: 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
- 49676155Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28940
- InChIKey
- ULCFIMQAGNUBHK-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(CC)(CC)NC(=O)C1=NN(C(C)=CC1(=O))c2ccccc2Cl
- Standard InChI
- InChI=1S/C19H20ClN3O2/c1-5-19(6-2,7-3)21-18(25)17-16(24)12-13(4)23(22-17)15-11-9-8-10-14(15)20/h1,8-12H,6-7H2,2-4H3,(H,21,25)
- Stored Murcko scaffold
- N1=C[CH]C=CN1c2ccccc2
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
- 5
- 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
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.835 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.007
- 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 · 49676155