Molecule card · MolClass #31587
47195240
47195240: 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
- 47195240Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31587
- InChIKey
- HTYLILILOVWHGS-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OC(CN2(Cc1c(cccc1Cl)Cl))CCl
- Standard InChI
- InChI=1S/C11H10Cl3NO2/c12-4-7-5-15(11(16)17-7)6-8-9(13)2-1-3-10(8)14/h1-3,7H,4-6H2
- Stored Murcko scaffold
- O1[CH]N(Cc2ccccc2)CC1
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
- 3
- 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
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.562 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.569
- 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 · 47195240