Structure of molecule 34322

Molecule card · MolClass #34322

49716140

49716140: 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
49716140Antifungal Pump Inhibitors · compound_name
MolClass ID
34322
InChIKey
BNSHWEKHNGIVJJ-UHFFFAOYSA-N
Canonical SMILES
CCOCCCN2C(=N)C(=CC=1C(=O)N3C=C(C)C=CC3(=NC=12))S(=O)(=O)c4ccc(C)cc4
Standard InChI
InChI=1S/C24H26N4O4S/c1-4-32-13-5-12-27-22(25)20(33(30,31)18-9-6-16(2)7-10-18)14-19-23(27)26-21-11-8-17(3)15-28(21)24(19)29/h6-11,14-15,25H,4-5,12-13H2,1-3H3
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=3C=C(Sc4ccccc4)[CH]NC13

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
111.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.555 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.696
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 · 49716140