Molecule card · MolClass #10880

663567

663567: 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: 663567HSP90 PPI Inhibition · compound_name
MolClass ID: 10880
InChIKey: UOWRUJGTUKGNKX-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1ccc(cc1Cl)Cl)oc2N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C21H18Cl2N4O2/c22-15-6-7-19(17(23)12-15)28-14-20-25-18(13-24)21(29-20)27-10-8-26(9-11-27)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2
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
664651#10853
664524#10855
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.53; 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 · 663567