Molecule card · MolClass #33013
49722037
49722037: 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
- 49722037Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33013
- InChIKey
- VWOSFISLPDWSMX-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3oc(C(=O)Nc1nonc1(C))c(C)c3(cc2Cl)
- Standard InChI
- InChI=1S/C14H12ClN3O3/c1-6-4-11-9(5-10(6)15)7(2)12(20-11)14(19)16-13-8(3)17-21-18-13/h4-5H,1-3H3,(H,16,18,19)
- Stored Murcko scaffold
- n1onc(c1)N[CH]c2oc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.717 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.566
- 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 · 49722037