Molecule card · MolClass #30116
81066019
81066019: 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
- 81066019Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30116
- InChIKey
- YHWVRWUTQBOWIP-GXTWGEPZSA-N
- Canonical SMILES
- COC(=O)C1=C(CC2CCC1N2(C))c4cc3ccccc3s4
- Standard InChI
- InChI=1S/C18H19NO2S/c1-19-12-7-8-14(19)17(18(20)21-2)13(10-12)16-9-11-5-3-4-6-15(11)22-16/h3-6,9,12,14H,7-8,10H2,1-2H3/t12-,14+/m0/s1
- Stored Murcko scaffold
- s1c2ccccc2cc1C3=CC4NC(C3)CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 81066019