Molecule card · MolClass #34486

47195881

47195881: 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: 47195881Antifungal Pump Inhibitors · compound_name
MolClass ID: 34486
InChIKey: NXYWNTLNDQUJIS-YBFXNURJSA-N
Canonical SMILES: CCOC(=O)C4=C(C)N=C2N(C(=O)C(=Cc1cccc(c1(O))[N+](=O)[O-])S2)C4(c3ccc(cc3(OC))OC)
Standard InChI: InChI=1S/C25H23N3O8S/c1-5-36-24(31)20-13(2)26-25-27(21(20)16-10-9-15(34-3)12-18(16)35-4)23(30)19(37-25)11-14-7-6-8-17(22(14)29)28(32)33/h6-12,21,29H,5H2,1-4H3/b19-11+
Stored Murcko scaffold: N=1C=CC(c2ccccc2)N3[CH]C(SC13)=Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.905; 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 · 47195881