Molecule card · MolClass #34256
49733126
49733126: 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
- 49733126Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34256
- InChIKey
- RCVNVXKETQTLCW-UHFFFAOYSA-N
- Canonical SMILES
- CCCc3nnc(NC(=O)COc1ccc2OCOc2(c1))s3
- Standard InChI
- InChI=1S/C14H15N3O4S/c1-2-3-13-16-17-14(22-13)15-12(18)7-19-9-4-5-10-11(6-9)21-8-20-10/h4-6H,2-3,7-8H2,1H3,(H,15,17,18)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]COc2ccc3OCOc3c2
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.
- 49730039#34275
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 110.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.496
- 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 · 49733126