Molecule card · MolClass #33706
56318000
56318000: 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
- 56318000Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33706
- InChIKey
- VDGPDEFHVZCHID-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(c(C)cc2(NC(=O)COC(=O)C1=COCCO1))Cl
- Standard InChI
- InChI=1S/C15H16ClNO6/c1-9-5-11(12(20-2)6-10(9)16)17-14(18)8-23-15(19)13-7-21-3-4-22-13/h5-7H,3-4,8H2,1-2H3,(H,17,18)
- Stored Murcko scaffold
- O([CH]C=1OCCOC1)C[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.744 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.048
- 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 · 56318000