Molecule card · MolClass #34826
22413819
22413819: 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
- 22413819Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34826
- InChIKey
- DRCBFIKLMBTUCD-KEBDBYFISA-N
- Canonical SMILES
- CC(=NNC(=O)c1cccc(c1)Cl)C2C(=O)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C18H13ClN2O3/c1-10(20-21-18(24)11-5-4-6-12(19)9-11)15-16(22)13-7-2-3-8-14(13)17(15)23/h2-9,15H,1H3,(H,21,24)/b20-10+
- Stored Murcko scaffold
- N(=CC1[CH]c2ccccc2[CH]1)N[CH]c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.559
- 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 · 22413819