Molecule card · MolClass #31967
7966237
7966237: 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
- 7966237Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31967
- InChIKey
- YJNDLSHOHGODFM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N4OC2C(=O)NC(=O)C2C4(c3ccco3)
- Standard InChI
- InChI=1S/C16H14N2O4/c1-9-4-6-10(7-5-9)18-13(11-3-2-8-21-11)12-14(22-18)16(20)17-15(12)19/h2-8,12-14H,1H3,(H,17,19,20)
- Stored Murcko scaffold
- o1cccc1C2N(OC3[CH]N[CH]C32)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.937
- 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 · 7966237