Molecule card · MolClass #10199

3243528

3243528: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3243528HSP90 PPI Inhibition · compound_name
MolClass ID: 10199
InChIKey: KOLFKNDMRPOIGS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2cc(nc(n2)N3CCC(C)CC3)C(F)F
Standard InChI: InChI=1S/C18H21F2N3/c1-12-3-5-14(6-4-12)15-11-16(17(19)20)22-18(21-15)23-9-7-13(2)8-10-23/h3-6,11,13,17H,7-10H2,1-2H3
Stored Murcko scaffold: n1ccc(nc1N2CCCCC2)-c3ccccc3

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.

3236267#10264
3239428#10272
3240994#10465
756536#10715
3235676#10980
3245383#11249
14730214#51739

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 317.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.316; 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 · 3243528