Molecule card · MolClass #11040

651023

651023: 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: 651023HSP90 PPI Inhibition · compound_name
MolClass ID: 11040
InChIKey: LIKGABHWCKZCMD-UHFFFAOYSA-N
Canonical SMILES: Fc1cccc(c1)c4cc5nc2CCCCc2c(N3CCOCC3)n5(n4)
Standard InChI: InChI=1S/C20H21FN4O/c21-15-5-3-4-14(12-15)18-13-19-22-17-7-2-1-6-16(17)20(25(19)23-18)24-8-10-26-11-9-24/h3-5,12-13H,1-2,6-11H2
Stored Murcko scaffold: n1c2cc(nn2c(c3c1CCCC3)N4CCOCC4)-c5ccccc5

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.

649143#11067
645670#11118

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.133; 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 · 651023