Molecule card · MolClass #10245

2998675

2998675: 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: 2998675HSP90 PPI Inhibition · compound_name
MolClass ID: 10245
InChIKey: XTOAWMVAZOOIGP-BZZOAKBMSA-N
Canonical SMILES: COc5ccccc5(N=C2N(CC1CCCO1)C(=CS2)c3ccc4OCC(=O)Nc4(c3))
Standard InChI: InChI=1S/C23H23N3O4S/c1-28-20-7-3-2-6-17(20)25-23-26(12-16-5-4-10-29-16)19(14-31-23)15-8-9-21-18(11-15)24-22(27)13-30-21/h2-3,6-9,11,14,16H,4-5,10,12-13H2,1H3,(H,24,27)/b25-23-
Stored Murcko scaffold: N(c1ccccc1)=C2SC=C(c3ccc4OC[CH]Nc4c3)N2CC5OCCC5

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: 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: 97.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.652; 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 · 2998675