Structure of molecule 34928

Molecule card · MolClass #34928

51086746

51086746: 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
51086746Antifungal Pump Inhibitors · compound_name
MolClass ID
34928
InChIKey
MCSBATFGUAYLGV-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)N3CCOC3(CNC(=O)C(=O)NCc2ccccc2(OC))
Standard InChI
InChI=1S/C21H25N3O7S/c1-29-16-7-9-17(10-8-16)32(27,28)24-11-12-31-19(24)14-23-21(26)20(25)22-13-15-5-3-4-6-18(15)30-2/h3-10,19H,11-14H2,1-2H3,(H,22,25)(H,23,26)
Stored Murcko scaffold
O1CCN(Sc2ccccc2)C1CN[CH][CH]NCc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
131.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.506 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.106
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 51086746