Structure of molecule 10951

Molecule card · MolClass #10951

659087

659087: 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
659087HSP90 PPI Inhibition · compound_name
MolClass ID
10951
InChIKey
IWPOCNRXNKJCJZ-UHFFFAOYSA-N
Canonical SMILES
Nc4c(C(=O)NCCN1CCOCC1)c2nc5ccccc5(nc2n4(CCc3ccccc3(F)))
Standard InChI
InChI=1S/C25H27FN6O2/c26-18-6-2-1-5-17(18)9-11-32-23(27)21(25(33)28-10-12-31-13-15-34-16-14-31)22-24(32)30-20-8-4-3-7-19(20)29-22/h1-8H,9-16,27H2,(H,28,33)
Stored Murcko scaffold
n1c2ccccc2nc3c1c([CH]NCCN4CCOCC4)cn3CCc5ccccc5

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
98.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
462.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.145
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 · 659087