Molecule card · MolClass #32182
24792727
24792727: 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
- 24792727Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32182
- InChIKey
- PCYZCHDRKUBVSH-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)Oc3c1c(C)nn3(c2cccc(c2)Cl)
- Standard InChI
- InChI=1S/C14H11ClN2O2/c1-8-6-12(18)19-14-13(8)9(2)16-17(14)11-5-3-4-10(15)7-11/h3-7H,1-2H3
- Stored Murcko scaffold
- n1cc2C=C[CH]Oc2n1-c3ccccc3
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.
- 2070273#15688
- 4254977#41474
- 14720877#43868
- BTB 06791#80333
- CCCC1=CC(=O)Oc2n(nc(C)c12)c1ccccc1#154268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.703 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.798
- 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 · 24792727