Structure of molecule 10273

Molecule card · MolClass #10273

2976031

2976031: 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
2976031HSP90 PPI Inhibition · compound_name
MolClass ID
10273
InChIKey
LLQYMTZXJVPODZ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1CCCN(C1)C(=O)c2cc3nc(cc(n3(n2))C(F)(F)F)c4cccc(c4)OC
Standard InChI
InChI=1S/C23H23F3N4O4/c1-3-34-22(32)15-7-5-9-29(13-15)21(31)18-12-20-27-17(14-6-4-8-16(10-14)33-2)11-19(23(24,25)26)30(20)28-18/h4,6,8,10-12,15H,3,5,7,9,13H2,1-2H3
Stored Murcko scaffold
n1c(ccn2nc(cc12)[CH]N3CCCCC3)-c4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
86.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
476.449 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.622
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 · 2976031