Molecule card · MolClass #33812
3713002
3713002: 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
- 3713002Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33812
- InChIKey
- VROWUEJDWYJELA-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)c1ccc(cc1)OCC(=O)Nc3nn2cnnc2s3
- Standard InChI
- InChI=1S/C14H13N5O3S/c1-2-11(20)9-3-5-10(6-4-9)22-7-12(21)16-13-18-19-8-15-17-14(19)23-13/h3-6,8H,2,7H2,1H3,(H,16,18,21)
- Stored Murcko scaffold
- n1nc2sc(nn2c1)N[CH]COc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.325
- 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 · 3713002