Molecule card · MolClass #34309
49718765
49718765: 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
- 49718765Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34309
- InChIKey
- MOQJLCHUMKSQMF-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NC(=O)CN2N=Cn3c4ccccc4(cc3(C2(=O)))
- Standard InChI
- InChI=1S/C20H18N4O2/c1-2-14-7-9-16(10-8-14)22-19(25)12-24-20(26)18-11-15-5-3-4-6-17(15)23(18)13-21-24/h3-11,13H,2,12H2,1H3,(H,22,25)
- Stored Murcko scaffold
- N1=Cn2c(cc3ccccc32)[CH]N1C[CH]Nc4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.904
- 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 · 49718765