Molecule card · MolClass #20318

1844

1844: 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: 20318
InChIKey: YQEJAPZGWOIYNZ-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)OC(=O)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI: InChI=1S/C17H12ClNO4/c18-9-10-4-5-15-11(6-10)7-14(17(21)23-15)16(20)22-13-3-1-2-12(19)8-13/h1-8H,9,19H2
Stored Murcko scaffold: O([CH]C=1[CH]Oc2ccccc2C1)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.

60#18579
1799#20273
1826#20300
1850#20324
4277#22629

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.735 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.84; 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 · 1844