Molecule card · MolClass #34437
49828758
49828758: 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
- 49828758Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34437
- InChIKey
- DVPOJCMXRWJWNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1c(cccc1Cl)Cl)NCC2CCCO2
- Standard InChI
- InChI=1S/C14H15Cl2NO4/c15-10-4-1-5-11(16)13(10)14(19)21-8-12(18)17-7-9-3-2-6-20-9/h1,4-5,9H,2-3,6-8H2,(H,17,18)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C[CH]NCC2OCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 49828758