Molecule card · MolClass #32165
49722492
49722492: 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
- 49722492Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32165
- InChIKey
- VICNXFNQBJYWBV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C=3C=C(C(=O)Nc2cc(C)ccc2(O))N(C)S(=O)(=O)N=3
- Standard InChI
- InChI=1S/C20H21N3O6S/c1-12-5-7-17(24)15(9-12)21-20(25)16-11-14(22-30(26,27)23(16)2)13-6-8-18(28-3)19(10-13)29-4/h5-11,24H,1-4H3,(H,21,25)
- Stored Murcko scaffold
- N=1SNC([CH]Nc2ccccc2)=CC1c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.464 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.027
- 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 · 49722492