Molecule card · MolClass #9966

3246481

3246481: 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: 3246481HSP90 PPI Inhibition · compound_name
MolClass ID: 9966
InChIKey: UBBSLIBPXCFHDN-KZVJFYERSA-N
Canonical SMILES: CC(CCCC1C2NC(=O)NC2(CS1))C(O)=O
Standard InChI: InChI=1S/C11H18N2O3S/c1-6(10(14)15)3-2-4-8-9-7(5-17-8)12-11(16)13-9/h6-9H,2-5H2,1H3,(H,14,15)(H2,12,13,16)/t6-,7+,8-,9-/m0/s1
Stored Murcko scaffold: S1CC2N[CH]NC2C1

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.

Biotin#1304
58-85-5#2772
58-85-5#8941
6604653#9779
6604192#9780
3240852#10035
HMDB04818#24152
HMDB04822#24153

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.756; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 3246481