Molecule card · MolClass #21442

3023

3023: 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: 21442
InChIKey: LVFCLIZCEAULSD-UHFFFAOYSA-N
Canonical SMILES: NC1CCC(CC1)OC(=O)C2=Cc3cc(ccc3(OC2(=O)))CCl
Standard InChI: InChI=1S/C17H18ClNO4/c18-9-10-1-6-15-11(7-10)8-14(17(21)23-15)16(20)22-13-4-2-12(19)3-5-13/h1,6-8,12-13H,2-5,9,19H2
Stored Murcko scaffold: O1[CH]C([CH]OC2CCCCC2)=Cc3ccccc13

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 335.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.611; 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 · 3023