Structure of molecule 10570

Molecule card · MolClass #10570

1100907

1100907: 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
1100907HSP90 PPI Inhibition · compound_name
MolClass ID
10570
InChIKey
FVBABWGNUZSORX-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c3c1CCCCc1sc3(NC(=O)c2ccc(o2)Br)
Standard InChI
InChI=1S/C16H16BrNO4S/c1-2-21-16(20)13-9-5-3-4-6-11(9)23-15(13)18-14(19)10-7-8-12(17)22-10/h7-8H,2-6H2,1H3,(H,18,19)
Stored Murcko scaffold
o1cccc1[CH]Nc2sc3c(c2)CCCC3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
96.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.273 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.241
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 · 1100907