Molecule card · MolClass #32427
49715416
49715416: 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
- 49715416Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32427
- InChIKey
- FBOSCNMALWYUHQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Oc2cc(N)n(n2)S(=O)(=O)c3ccc(C)cc3
- Standard InChI
- InChI=1S/C18H17N3O5S/c1-12-3-9-15(10-4-12)27(23,24)21-16(19)11-17(20-21)26-18(22)13-5-7-14(25-2)8-6-13/h3-11H,19H2,1-2H3
- Stored Murcko scaffold
- n1c(O[CH]c2ccccc2)ccn1Sc3ccccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.356
- 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 · 49715416