Molecule card · MolClass #30853
26663719
26663719: 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
- 26663719Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30853
- InChIKey
- LSLFGRJAKJKTSW-UHFFFAOYSA-N
- Canonical SMILES
- N=C(Cc1ccc(c(c1)Cl)Cl)NOC(=O)c2ccc(o2)Br
- Standard InChI
- InChI=1S/C13H9BrCl2N2O3/c14-11-4-3-10(20-11)13(19)21-18-12(17)6-7-1-2-8(15)9(16)5-7/h1-5H,6H2,(H2,17,18)
- Stored Murcko scaffold
- O([CH]c1occc1)N[CH]Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.032 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.509
- 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 · 26663719