Molecule card · MolClass #32702
24791626
24791626: 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
- 24791626Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32702
- InChIKey
- OHBVGACPRLMABP-UVHMKAGCSA-N
- Canonical SMILES
- COc5ccc(C=Nn1cnc2c3ccccc3(nc2(c1(O))))cc5(COc4ccccn4)
- Standard InChI
- InChI=1S/C24H19N5O3/c1-31-20-10-9-16(12-17(20)14-32-21-8-4-5-11-25-21)13-27-29-15-26-22-18-6-2-3-7-19(18)28-23(22)24(29)30/h2-13,15,30H,14H2,1H3/b27-13+
- Stored Murcko scaffold
- n1ccccc1OCc2cccc(C=Nn3cnc4-c(nc5ccccc54)c3)c2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.899
- 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 · 24791626