Molecule card · MolClass #19107

597

597: 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: 19107
InChIKey: GBACMSZQIAIZHL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(CCCNC(=O)c1ccc(cc1)c2ccccc2)c3
Standard InChI: InChI=1S/C23H23N3O2/c24-22(25)20-12-13-21(27)19(15-20)7-4-14-26-23(28)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,27H,4,7,14H2,(H3,24,25)(H,26,28)
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
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: 5; 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: 99.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.797; 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 · 597