Molecule card · MolClass #29247
26666304
26666304: 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
- 26666304Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29247
- InChIKey
- ZZZJPDVPCCUZNM-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)C2=C(C(=O)C(C12(OCCO1))Cl)Cl
- Standard InChI
- InChI=1S/C11H15Cl2NO3/c1-3-14(4-2)10-7(12)8(15)9(13)11(10)16-5-6-17-11/h9H,3-6H2,1-2H3
- Stored Murcko scaffold
- O1CCOC12C=C[CH]C2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.317
- 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 · 26666304