Structure of molecule 9922

Molecule card · MolClass #9922

5308727

5308727: 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
5308727HSP90 PPI Inhibition · compound_name
MolClass ID
9922
InChIKey
YMYSPXFEXQIONX-UHFFFAOYSA-N
Canonical SMILES
CC(=O)OCCNc1cc(c2noc3c4ccccc4(C(=O)c1c23))N5CCN(C)CC5
Standard InChI
InChI=1S/C23H24N4O4/c1-14(28)30-12-7-24-17-13-18(27-10-8-26(2)9-11-27)21-20-19(17)22(29)15-5-3-4-6-16(15)23(20)31-25-21/h3-6,13,24H,7-12H2,1-2H3
Stored Murcko scaffold
n1oc2c3ccccc3cc4ccc(c1c42)N5CCNCC5

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
87.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
420.462 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.422
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 · 5308727