Structure of molecule 21671

Molecule card · MolClass #21671

3258

3258: 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

MolClass ID
21671
InChIKey
QYLOWKPCFBMEOY-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(n1)OC(=O)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI
InChI=1S/C17H12ClNO4/c1-10-3-2-4-15(19-10)23-17(21)13-8-12-7-11(9-18)5-6-14(12)22-16(13)20/h2-8H,9H2,1H3
Stored Murcko scaffold
n1ccccc1O[CH]C=2[CH]Oc3ccccc3C2

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.

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
65.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
329.735 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.448
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.

  • Thrombin Molecule Binding

    Dataset #14 · 3258