Structure of molecule 9812

Molecule card · MolClass #9812

11972610

11972610: 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
11972610HSP90 PPI Inhibition · compound_name
MolClass ID
9812
InChIKey
WATWLKMHBUEMTE-UEYTUVLBSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)C5C6C2COC(O2)C(=O)C6(C4C=Cc3ccccc3N45)
Standard InChI
InChI=1S/C24H21NO4/c1-13-6-8-15(9-7-13)22(26)21-20-18-12-28-24(29-18)23(27)19(20)17-11-10-14-4-2-3-5-16(14)25(17)21/h2-11,17-21,24H,12H2,1H3/t17-,18+,19-,20-,21-,24+/m0/s1
Stored Murcko scaffold
O1CC2OC1[CH]C3C4C=Cc5ccccc5N4C([CH]c6ccccc6)C23

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
55.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.491
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 · 11972610