Molecule card · MolClass #29815
49673399
49673399: 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
- 49673399Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29815
- InChIKey
- TWMQSQKWJTXETM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C=2C(=O)COC=2(Nc1ccccc1)
- Standard InChI
- InChI=1S/C11H9NO4/c13-8-6-16-10(9(8)11(14)15)12-7-4-2-1-3-5-7/h1-5,12H,6H2,(H,14,15)
- Stored Murcko scaffold
- O1C(=C[CH]C1)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.015
- 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 · 49673399