Molecule card · MolClass #34816
22413576
22413576: 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
- 22413576Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34816
- InChIKey
- XMCZSMKDACSPTQ-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(C(=O)Nc1ccc(cc1)C2=NNC(=O)CC2(C))
- Standard InChI
- InChI=1S/C19H19N3O3/c1-12-11-17(23)21-22-18(12)13-7-9-14(10-8-13)20-19(24)15-5-3-4-6-16(15)25-2/h3-10,12H,11H2,1-2H3,(H,20,24)(H,21,23)
- Stored Murcko scaffold
- N=1N[CH]CCC1c2ccc(cc2)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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.087
- 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 · 22413576