Structure of molecule 10298

Molecule card · MolClass #10298

2950328

2950328: 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
2950328HSP90 PPI Inhibition · compound_name
MolClass ID
10298
InChIKey
PFQRLBDBBOSSGI-UHFFFAOYSA-N
Canonical SMILES
CCCOc1ccc(cc1)C3C(=C(O)C(=O)N3(CCCn2ccnc2))C(=O)c4ccc(C)o4
Standard InChI
InChI=1S/C25H27N3O5/c1-3-15-32-19-8-6-18(7-9-19)22-21(23(29)20-10-5-17(2)33-20)24(30)25(31)28(22)13-4-12-27-14-11-26-16-27/h5-11,14,16,22,30H,3-4,12-13,15H2,1-2H3
Stored Murcko scaffold
n1ccn(c1)CCCN2[CH]C=C([CH]c3occc3)C2c4ccccc4

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
97.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.496
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 · 2950328