Structure of molecule 10677

Molecule card · MolClass #10677

807549

807549: 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
807549HSP90 PPI Inhibition · compound_name
MolClass ID
10677
InChIKey
NRTACHHRVHDOAT-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1(C))OCC(=O)Nc2ccc(cc2)N3CCCC3
Standard InChI
InChI=1S/C20H24N2O2/c1-15-5-10-19(13-16(15)2)24-14-20(23)21-17-6-8-18(9-7-17)22-11-3-4-12-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccc(cc2)N3CCCC3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
41.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.418 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.384
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 · 807549