Molecule card · MolClass #10926

661298

661298: 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: 661298HSP90 PPI Inhibition · compound_name
MolClass ID: 10926
InChIKey: KDBMTBGGSOYBFT-UHFFFAOYSA-N
Canonical SMILES: N#Cc2nc(COc1ccc(F)cc1)oc2N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C22H21FN4O2/c23-18-6-8-19(9-7-18)28-16-21-25-20(14-24)22(29-21)27-12-10-26(11-13-27)15-17-4-2-1-3-5-17/h1-9H,10-13,15-16H2
Stored Murcko scaffold: n1cc(oc1COc2ccccc2)N3CCN(Cc4ccccc4)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.

661551#10921
661499#10923

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: 65.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.869; 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 · 661298