Molecule card · MolClass #28304
3717011
3717011: 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
- 3717011Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28304
- InChIKey
- CISJKMSWAPXOGX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c5cc4n(CCc3nc2ccccc2n34)n5
- Standard InChI
- InChI=1S/C19H16N4O/c1-24-14-8-6-13(7-9-14)16-12-19-22(21-16)11-10-18-20-15-4-2-3-5-17(15)23(18)19/h2-9,12H,10-11H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n-3c1CCn4nc(cc43)-c5ccccc5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.717
- 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 · 3717011