Structure of molecule 26538

Molecule card · MolClass #26538

17407741

17407741: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17407741Antifungal Pump Inhibitors · compound_name
MolClass ID
26538
InChIKey
RDXSBVCCCKIEFV-UHFFFAOYSA-N
Canonical SMILES
CC3C(c1cccs1)=[N+]([O-])C(C)(C(=O)c2ccc(F)cc2)N3(O)
Standard InChI
InChI=1S/C16H15FN2O3S/c1-10-14(13-4-3-9-23-13)19(22)16(2,18(10)21)15(20)11-5-7-12(17)8-6-11/h3-10,21H,1-2H3
Stored Murcko scaffold
s1cccc1C2=[NH+]C([CH]c3ccccc3)NC2

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
1
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
94.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.25
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 · 17407741