Structure of molecule 10577

Molecule card · MolClass #10577

1080236

1080236: 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
1080236HSP90 PPI Inhibition · compound_name
MolClass ID
10577
InChIKey
FBPXJIMGABNPIR-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(CCNc2oc(COc1ccccc1Cl)nc2(C#N))cc3(OC)
Standard InChI
InChI=1S/C21H20ClN3O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-24-21-16(12-23)25-20(29-21)13-28-17-6-4-3-5-15(17)22/h3-8,11,24H,9-10,13H2,1-2H3
Stored Murcko scaffold
n1cc(oc1COc2ccccc2)NCCc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
89.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
413.855 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.724
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 · 1080236