Structure of molecule 10456

Molecule card · MolClass #10456

5771830

5771830: 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
5771830HSP90 PPI Inhibition · compound_name
MolClass ID
10456
InChIKey
QKLOHIAMQQCGHP-CMCURQENSA-N
Canonical SMILES
CCCCC1CC1C(NC(=O)c2cccs2)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18?/m1/s1
Stored Murcko scaffold
s1cccc1[CH]NC(c2ccccc2)C3CC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
57.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.904 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.877
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 · 5771830