Structure of molecule 32867

Molecule card · MolClass #32867

864288

864288: 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
864288Antifungal Pump Inhibitors · compound_name
MolClass ID
32867
InChIKey
OQDBMGNDSYELAE-ZDUSSCGKSA-N
Canonical SMILES
COC(=O)CS(=O)(=O)c1nnc(o1)C(Cc2ccccc2)NC(=O)OC(C)(C)C
Standard InChI
InChI=1S/C18H23N3O7S/c1-18(2,3)28-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(27-15)29(24,25)11-14(22)26-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)/t13-/m0/s1
Stored Murcko scaffold
n1nc(oc1)CCc2ccccc2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
146.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.758
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 · 864288