Molecule card · MolClass #32189
49678294
49678294: 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
- 49678294Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32189
- InChIKey
- RYVDVOZQRTUCLI-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)Nc1cc2CCC(=O)N3CCc(c1)c23
- Standard InChI
- InChI=1S/C13H16N2O3S/c1-2-19(17,18)14-11-7-9-3-4-12(16)15-6-5-10(8-11)13(9)15/h7-8,14H,2-6H2,1H3
- Stored Murcko scaffold
- c1cc2c3c(c1)CCN3[CH]CC2
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
- 5
- 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
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.538
- 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 · 49678294