Molecule card · MolClass #25948
49670209
49670209: 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
- 49670209Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25948
- InChIKey
- MRAGSXXFMHQZGC-UHFFFAOYSA-N
- Canonical SMILES
- O=C4N(CN1CCOCC1)c2ccccc2C34(OCC(CCl)O3)
- Standard InChI
- InChI=1S/C16H19ClN2O4/c17-9-12-10-22-16(23-12)13-3-1-2-4-14(13)19(15(16)20)11-18-5-7-21-8-6-18/h1-4,12H,5-11H2
- Stored Murcko scaffold
- O1CCN(CN2[CH]C3(OCCO3)c4ccccc42)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
- 6
- 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
- 51.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.673
- 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 · 49670209