Molecule card · MolClass #34549
24841066
24841066: 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
- 24841066Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34549
- InChIKey
- JPYRRWGOEQWKRE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CN2C(C)=Nc5c(C2(=O))c3nc6ccccc6(nc3n5(Cc4ccco4))
- Standard InChI
- InChI=1S/C26H21N5O2/c1-16-9-11-18(12-10-16)14-30-17(2)27-24-22(26(30)32)23-25(31(24)15-19-6-5-13-33-19)29-21-8-4-3-7-20(21)28-23/h3-13H,14-15H2,1-2H3
- Stored Murcko scaffold
- N1=CN([CH]c2c3nc4ccccc4nc3n(c12)Cc5occc5)Cc6ccccc6
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.531
- 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 · 24841066