Structure of molecule 10021

Molecule card · MolClass #10021

3247271

3247271: 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
3247271HSP90 PPI Inhibition · compound_name
MolClass ID
10021
InChIKey
BJOYJQPKUFGPMS-NNHNJENNSA-N
Canonical SMILES
COC(=O)C(C)C1CC1(C)C(NC(=O)OCc2ccccc2)c3ccccc3
Standard InChI
InChI=1S/C23H27NO4/c1-16(21(25)27-3)19-14-23(19,2)20(18-12-8-5-9-13-18)24-22(26)28-15-17-10-6-4-7-11-17/h4-13,16,19-20H,14-15H2,1-3H3,(H,24,26)/t16-,19-,20-,23+/m1/s1
Stored Murcko scaffold
O([CH]NC(c1ccccc1)C2CC2)Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
64.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.565
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 · 3247271