Molecule card · MolClass #19713

1224

1224: 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: 19713
InChIKey: OCDWWDXGOPSTGL-GHHHVOPSSA-N
Canonical SMILES: COc1cc(ccc1(O))C(O)C(=O)N3CCCC3(C(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2[CH]NCC3CCCCC3

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.

4663#22997

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.127; 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 · 1224