Molecule card · MolClass #30077
17503775
17503775: 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
- 17503775Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30077
- InChIKey
- SADSOCDJWLWQQJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccccc3(Oc1c(F)c(F)nc(c1(F))N2CCCC2)
- Standard InChI
- InChI=1S/C15H13F3N2O2/c16-11-13(22-10-6-2-1-5-9(10)21)12(17)15(19-14(11)18)20-7-3-4-8-20/h1-2,5-6,21H,3-4,7-8H2
- Stored Murcko scaffold
- n1ccc(Oc2ccccc2)cc1N3CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.712
- 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 · 17503775