Molecule card · MolClass #35219

17385934

17385934: 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: 17385934Antifungal Pump Inhibitors · compound_name
MolClass ID: 35219
InChIKey: LDIHFJPZWBYWJD-NTEUORMPSA-N
Canonical SMILES: O=C(O)CCN4C(=O)C(=Cc1ccc(o1)c3nc2ccccc2s3)SC4=S
Standard InChI: InChI=1S/C18H12N2O4S3/c21-15(22)7-8-20-17(23)14(27-18(20)25)9-10-5-6-12(24-10)16-19-11-3-1-2-4-13(11)26-16/h1-6,9H,7-8H2,(H,21,22)/b14-9+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=Cc2oc(cc2)-c3nc4ccccc4s3

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.

26670256#34532
17401726#35205

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.599; 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 · 17385934