Structure of molecule 9897

Molecule card · MolClass #9897

5310932

5310932: 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
5310932HSP90 PPI Inhibition · compound_name
MolClass ID
9897
InChIKey
MRRYMIIIVVBQDJ-VZCXRCSSSA-N
Canonical SMILES
Cc1ccc(cc1)C(O)=C4C(=O)C(=O)N(CCCn2ccnc2)C4(c3cccnc3)
Standard InChI
InChI=1S/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19-
Stored Murcko scaffold
n1cccc(c1)C2C([CH][CH]N2CCCn3cncc3)=Cc4ccccc4

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
6
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
88.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.447 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.62
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 · 5310932