Structure of molecule 10915

Molecule card · MolClass #10915

662131

662131: 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
662131HSP90 PPI Inhibition · compound_name
MolClass ID
10915
InChIKey
HCIZYSPOFJUKLY-UHFFFAOYSA-N
Canonical SMILES
CCCOc1ccc(cc1)C3C(=C(O)C(=O)N3(CCCn2ccnc2))C(=O)c4ccco4
Standard InChI
InChI=1S/C24H25N3O5/c1-2-14-31-18-8-6-17(7-9-18)21-20(22(28)19-5-3-15-32-19)23(29)24(30)27(21)12-4-11-26-13-10-25-16-26/h3,5-10,13,15-16,21,29H,2,4,11-12,14H2,1H3
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
435.473 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.26
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 · 662131