Molecule card · MolClass #11071

649012

649012: 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: 649012HSP90 PPI Inhibition · compound_name
MolClass ID: 11071
InChIKey: DMKIBEKULIUQPN-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N2CCN(CC2)c4oc(COc3ccccc3)nc4(C#N)
Standard InChI: InChI=1S/C22H22N4O3/c1-27-18-9-7-17(8-10-18)25-11-13-26(14-12-25)22-20(15-23)24-21(29-22)16-28-19-5-3-2-4-6-19/h2-10H,11-14,16H2,1H3
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
664651#10853
664524#10855
663567#10880

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: 390.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.201; 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 · 649012