Structure of molecule 28154

Molecule card · MolClass #28154

49724726

49724726: 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
49724726Antifungal Pump Inhibitors · compound_name
MolClass ID
28154
InChIKey
RAGDXHLNEGBOHB-UHFFFAOYSA-N
Canonical SMILES
CCOc1cc(ccc1(OC))c3[n+](C)nc(Nc2ccccc2)s3
Standard InChI
InChI=1S/C18H20N3O2S/c1-4-23-16-12-13(10-11-15(16)22-3)17-21(2)20-18(24-17)19-14-8-6-5-7-9-14/h5-12H,4H2,1-3H3,(H,19,20)/q+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
2
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
75.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.437 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.15
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 · 49724726