Molecule card · MolClass #34361
49674689
49674689: 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
- 49674689Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34361
- InChIKey
- MRYUEHRAIMRPNB-UHFFFAOYSA-O
- Canonical SMILES
- C[n+]3c4cc(N)ccc4(c1ccc(N)cc1c3(c2ccccc2))
- Standard InChI
- InChI=1S/C20H17N3/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13/h2-12,22H,21H2,1H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2[nH+]c3ccccc3c4ccccc42
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.427
- 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 · 49674689