Structure of molecule 10991

Molecule card · MolClass #10991

654068

654068: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
654068HSP90 PPI Inhibition · compound_name
MolClass ID
10991
InChIKey
ITVQPWMHJQULOF-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)c4cc5nc(cc(N2CCC3(CC2)(OCCO3))n5(n4))c6ccccc6
Standard InChI
InChI=1S/C26H26N4O3/c1-31-21-9-5-8-20(16-21)23-17-24-27-22(19-6-3-2-4-7-19)18-25(30(24)28-23)29-12-10-26(11-13-29)32-14-15-33-26/h2-9,16-18H,10-15H2,1H3
Stored Murcko scaffold
n1c(cc(n2nc(cc12)-c3ccccc3)N4CCC5(OCCO5)CC4)-c6ccccc6

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
61.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
442.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.482
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 · 654068