Molecule card · MolClass #33924

7967039

7967039: 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: 7967039Antifungal Pump Inhibitors · compound_name
MolClass ID: 33924
InChIKey: SXODHNYXVDDIGL-UHFFFAOYSA-N
Canonical SMILES: CCOc1cccc(c1)C(=O)Nc2cc(ccc2(C))c4nn3c(C)nnc3s4
Standard InChI: InChI=1S/C20H19N5O2S/c1-4-27-16-7-5-6-14(10-16)18(26)21-17-11-15(9-8-12(17)2)19-24-25-13(3)22-23-20(25)28-19/h5-11H,4H2,1-3H3,(H,21,26)
Stored Murcko scaffold: n1nc2sc(nn2c1)-c3cccc(c3)N[CH]c4ccccc4

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.

7968619#44632
7967336#48229
7966741#48454

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 109.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.886; 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 · 7967039