Molecule card · MolClass #27311
26727522
26727522: 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
- 26727522Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27311
- InChIKey
- YKGRGLKBQWUUGM-UHFFFAOYSA-N
- Canonical SMILES
- O=C3ON=C(c1ccc(cc1Cl)Cl)N3(c2cccnc2)
- Standard InChI
- InChI=1S/C13H7Cl2N3O2/c14-8-3-4-10(11(15)6-8)12-17-20-13(19)18(12)9-2-1-5-16-7-9/h1-7H
- Stored Murcko scaffold
- n1cccc(c1)N2[CH]ON=C2c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.12 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.635
- 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 · 26727522