Molecule card · MolClass #28424
7973952
7973952: 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
- 7973952Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28424
- InChIKey
- NKFOCHSBAZWDDK-UHFFFAOYSA-N
- Canonical SMILES
- OC3=CC(=O)C=4C(=O)N(c1ccccc1)c2ccccc2C=4(O3)
- Standard InChI
- InChI=1S/C18H11NO4/c20-14-10-15(21)23-17-12-8-4-5-9-13(12)19(18(22)16(14)17)11-6-2-1-3-7-11/h1-10,21H
- Stored Murcko scaffold
- O1C=C[CH]C=2[CH]N(c3ccccc3)c4ccccc4C12
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.937
- 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 · 7973952