Molecule card · MolClass #33488
26669438
26669438: 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
- 26669438Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33488
- InChIKey
- OEZYZXPAGAUGSX-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CCCC=1CC3C(=O)N(N)C(=O)C3(CC=12))
- Standard InChI
- InChI=1S/C14H20N2O2/c1-14(2)5-3-4-8-6-9-10(7-11(8)14)13(18)16(15)12(9)17/h9-10H,3-7,15H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C2CC3=C(CCCC3)CC2[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.321 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.28
- 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 · 26669438