Molecule card · MolClass #34399

49665008

49665008: 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: 49665008Antifungal Pump Inhibitors · compound_name
MolClass ID: 34399
InChIKey: VLCRZRLOWXCGKH-NTEUORMPSA-N
Canonical SMILES: O=C(O)C(c1ccccc1)N3C(=O)C(=Cc2ccc(O)c(O)c2)SC3=S
Standard InChI: InChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3

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.

1922647#13655
1922650#13656
2159-2474#24635
49725055#34284
49670904#34367
49668694#34377
24803265#49437
24780999#49812

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.004; 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 · 49665008