Molecule card · MolClass #25670
26725559
26725559: 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
- 26725559Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25670
- InChIKey
- PMRYXVLUXDPVDQ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC#Cc4ccc1c(COc2c3ccccc3(nn12))c4
- Standard InChI
- InChI=1S/C20H18N2O/c1-2-3-4-5-8-15-11-12-19-16(13-15)14-23-20-17-9-6-7-10-18(17)21-22(19)20/h6-7,9-13H,2-4,14H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2c3OCc4ccccc4-n13
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.
- 26670337#31921
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.952
- 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 · 26725559