Molecule card · MolClass #30811
24793314
24793314: 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
- 24793314Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30811
- InChIKey
- QZOFGYGTFSRXFK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C3NN(Cc2ccccc2)C4C(=O)N(C)C(=O)C34
- Standard InChI
- InChI=1S/C21H24N4O2/c1-23(2)16-11-9-15(10-12-16)18-17-19(21(27)24(3)20(17)26)25(22-18)13-14-7-5-4-6-8-14/h4-12,17-19,22H,13H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]C2N(NC(c3ccccc3)C2[CH]1)Cc4ccccc4
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
- 6
- 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
- 55.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.117
- 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 · 24793314