Molecule card · MolClass #29727
14743984
14743984: 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
- 14743984Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29727
- InChIKey
- XOWCQYKBGSEVFU-XLNRJJMWSA-N
- Canonical SMILES
- OC3(CSC(=Nc1cccnc1)N3(C2CC2))(c4ccc(cc4)OC(F)F)
- Standard InChI
- InChI=1S/C18H17F2N3O2S/c19-16(20)25-15-7-3-12(4-8-15)18(24)11-26-17(23(18)14-5-6-14)22-13-2-1-9-21-10-13/h1-4,7-10,14,16,24H,5-6,11H2/b22-17-
- Stored Murcko scaffold
- n1cccc(N=C2SCC(c3ccccc3)N2C4CC4)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.402
- 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 · 14743984