Structure of molecule 10046

Molecule card · MolClass #10046

3239890

3239890: 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
3239890HSP90 PPI Inhibition · compound_name
MolClass ID
10046
InChIKey
FPINGFDOQFIVJE-UHFFFAOYSA-N
Canonical SMILES
CCN(CCNC(=O)C1CCN(CC1)Cc2nc(oc2(C))c3ccc(cc3)Cl)c4ccccc4
Standard InChI
InChI=1S/C27H33ClN4O2/c1-3-32(24-7-5-4-6-8-24)18-15-29-26(33)21-13-16-31(17-14-21)19-25-20(2)34-27(30-25)22-9-11-23(28)12-10-22/h4-12,21H,3,13-19H2,1-2H3,(H,29,33)
Stored Murcko scaffold
n1c(occ1CN2CCC([CH]NCCNc3ccccc3)CC2)-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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
61.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
481.03 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.888
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 · 3239890