Molecule card · MolClass #30196
26662588
26662588: 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
- 26662588Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30196
- InChIKey
- KQFNCAFJMKHPCH-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC2N=C(c1cc(ccc1N(C)C2(=O))Br)c3ccccc3Cl
- Standard InChI
- InChI=1S/C18H14BrClN2O3/c1-10(23)25-17-18(24)22(2)15-8-7-11(19)9-13(15)16(21-17)12-5-3-4-6-14(12)20/h3-9,17H,1-2H3
- Stored Murcko scaffold
- [N]1[CH]CN=C(c2ccccc2)c3ccccc13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.095
- 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 · 26662588