Molecule card · MolClass #33474
47202726
47202726: 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
- 47202726Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33474
- InChIKey
- VRAJSRAYCMHUJX-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=C(C1)NCCc2ccccc2)
- Standard InChI
- InChI=1S/C16H21NO/c1-16(2)11-14(10-15(18)12-16)17-9-8-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)CCNC2=C[CH]CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.215
- 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 · 47202726