Structure of molecule 26545

Molecule card · MolClass #26545

49715838

49715838: 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
49715838Antifungal Pump Inhibitors · compound_name
MolClass ID
26545
InChIKey
YAUQEBNZLWTNQY-UHFFFAOYSA-O
Canonical SMILES
COc3ccc(C)cc3(Nc2n[n+](C)c(c1ccc(O)cc1(O))s2)
Standard InChI
InChI=1S/C17H17N3O3S/c1-10-4-7-15(23-3)13(8-10)18-17-19-20(2)16(24-17)12-6-5-11(21)9-14(12)22/h4-9H,1-3H3,(H2,18,19,21,22)/p+1
Stored Murcko scaffold
n1[nH+]c(sc1Nc2ccccc2)-c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
106.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.41 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.705
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 · 49715838