Molecule card · MolClass #33443
85273639
85273639: 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
- 85273639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33443
- InChIKey
- DHKTUOFGAIFSPN-UHFFFAOYSA-N
- Canonical SMILES
- N=C2c3ccccc3(CN2(NC(=O)c1ccco1))
- Standard InChI
- InChI=1S/C13H11N3O2/c14-12-10-5-2-1-4-9(10)8-16(12)15-13(17)11-6-3-7-18-11/h1-7,14H,8H2,(H,15,17)
- Stored Murcko scaffold
- o1cccc1[CH]NN2[CH]c3ccccc3C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.818
- 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 · 85273639