Molecule card · MolClass #27958
26667320
26667320: 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
- 26667320Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27958
- InChIKey
- YBBCXMKGFBMRLJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C(Nc1cccc(c1)Cl)OC=3C=C(OC(=O)C2=3)Cl
- Standard InChI
- InChI=1S/C13H6Cl2N2O4/c14-6-2-1-3-7(4-6)16-13-17-11(18)10-8(20-13)5-9(15)21-12(10)19/h1-5H,(H,16,17,18)
- Stored Murcko scaffold
- N=1[CH]C=2[CH]OC=CC2OC1Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.104 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.178
- 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 · 26667320