Molecule card · MolClass #11065

649248

649248: 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: 649248HSP90 PPI Inhibition · compound_name
MolClass ID: 11065
InChIKey: QUXVNMUEEBVBFG-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCCn1ccnc1)Nc2ccc(c(c2)Cl)Cl
Standard InChI: InChI=1S/C13H14Cl2N4O/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)
Stored Murcko scaffold: n1ccn(c1)CCCN[CH]Nc2ccccc2

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.

2932800#10304
Clc1ccc(Cl)c(NC(=S)NCCCn2ccnc2)c1#154230

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.183 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.574; 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 · 649248