Molecule card · MolClass #11241

1300454

1300454: 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: 1300454HSP90 PPI Inhibition · compound_name
MolClass ID: 11241
InChIKey: DGYDBRLIGIMELQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)c3noc(CN(C)S(=O)(=O)c2cc(ccc2Cl)Cl)n3
Standard InChI: InChI=1S/C17H15Cl2N3O3S/c1-11-4-3-5-12(8-11)17-20-16(25-21-17)10-22(2)26(23,24)15-9-13(18)6-7-14(15)19/h3-9H,10H2,1-2H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CNSc3ccccc3

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.

2236117#11233
2224029#11234
1293360#11253

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.64; 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 · 1300454