Molecule card · MolClass #10302

2941550

2941550: 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: 2941550HSP90 PPI Inhibition · compound_name
MolClass ID: 10302
InChIKey: RMGSHFLWPYKYIA-UHFFFAOYSA-N
Canonical SMILES: CC1CC(C)CN(C1)c2oc(nc2(C#N))c3ccccc3Cl
Standard InChI: InChI=1S/C17H18ClN3O/c1-11-7-12(2)10-21(9-11)17-15(8-19)20-16(22-17)13-5-3-4-6-14(13)18/h3-6,11-12H,7,9-10H2,1-2H3
Stored Murcko scaffold: n1cc(oc1-c2ccccc2)N3CCCCC3

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.

696345#10762
14741042#51481

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.798 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.753; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

HSP90 PPI Inhibition
Dataset #9 · 2941550