Molecule card · MolClass #9958

3560261

3560261: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 3560261HSP90 PPI Inhibition · compound_name
26668831Antifungal Pump Inhibitors · compound_name
MolClass ID: 9958
InChIKey: OASXKSSRDUUVRV-NHDPSOOVSA-N
Canonical SMILES: COc1ccc(c(c1)OC)C4C(C(C)=O)=C(C)N=C3N4(C(=O)C(=Cc2cc(C)n(C)c2(C))S3)
Standard InChI: InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3/b21-11-
Stored Murcko scaffold: N=1C=CC(c2ccccc2)N3[CH]C(SC13)=Cc4cc[nH]c4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.57; 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.

HSP90 PPI Inhibition
Dataset #9 · 3560261
Antifungal Pump Inhibitors
Dataset #18 · 26668831