Molecule card · MolClass #10853

664651

664651: 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: 664651HSP90 PPI Inhibition · compound_name
MolClass ID: 10853
InChIKey: ILGJPWRDSXWVFS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)c4oc(COc3ccc(cc3Cl)Cl)nc4(C#N)
Standard InChI: InChI=1S/C22H20Cl2N4O3/c1-29-17-5-3-16(4-6-17)27-8-10-28(11-9-27)22-19(13-25)26-21(31-22)14-30-20-7-2-15(23)12-18(20)24/h2-7,12H,8-11,14H2,1H3
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCN(c4ccccc4)CC3

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.

1080239#10576
664524#10855
663567#10880
649012#11071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.445; 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 · 664651