Molecule card · MolClass #22193

3820

3820: 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: 22193
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3cccc(c3)C(N)=O
Standard InChI: InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)14-17-5-3-7-21(13-17)24(28)29)31-26(33)19-11-9-18(10-12-19)20-6-4-8-22(15-20)25(30)32/h3-13,15-16,23H,14H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/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
420#18933
433#18946
446#18959
597#19107
990#19479
2274#20726
2290#20740
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: 148.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.923; 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 · 3820