Molecule card · MolClass #35105

17503955

17503955: 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: 17503955Antifungal Pump Inhibitors · compound_name
MolClass ID: 35105
InChIKey: STVUQYNUZOQKKO-LSHDLFTRSA-N
Canonical SMILES: COc3ccc(C=NNC1=NC(=O)C(CC(=O)O)S1)cc3(OCc2ccc(cc2)Cl)
Standard InChI: InChI=1S/C20H18ClN3O5S/c1-28-15-7-4-13(8-16(15)29-11-12-2-5-14(21)6-3-12)10-22-24-20-23-19(27)17(30-20)9-18(25)26/h2-8,10,17H,9,11H2,1H3,(H,25,26)(H,23,24,27)/b22-10+
Stored Murcko scaffold: N(=Cc1cccc(OCc2ccccc2)c1)NC3=N[CH]CS3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.98; 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 · 17503955