Molecule card · MolClass #18933

420

420: 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: 18933
InChIKey: QWSOWYLXLVTODQ-WAIKUNEKSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3ccc(cc3)C(=O)O
Standard InChI: InChI=1S/C27H27N3O5/c1-16(23(27(34)35-2)15-17-4-3-5-22(14-17)24(28)29)30-25(31)20-10-6-18(7-11-20)19-8-12-21(13-9-19)26(32)33/h3-14,16,23H,15H2,1-2H3,(H3,28,29)(H,30,31)(H,32,33)/t16-,23-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
433#18946
446#18959
597#19107
990#19479
2274#20726
2290#20740
3820#22193
4194#22547
4455#22799
4800#23128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.651; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 420