Molecule card · MolClass #19818

1329

1329: 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: 19818
InChIKey: GTFAYBYNVBFSTA-ADUPEVMXSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CSCC2(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI: InChI=1S/C24H36N6O5S/c1-24(2,3)35-23(34)29-18(12-16-8-5-4-6-9-16)21(33)30-15-36-14-19(30)20(32)28-17(13-31)10-7-11-27-22(25)26/h4-6,8-9,13,17-19H,7,10-12,14-15H2,1-3H3,(H,28,32)(H,29,34)(H4,25,26,27)/t17-,18-,19?/m0/s1
Stored Murcko scaffold: S1CN([CH]CCc2ccccc2)CC1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.705; 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 · 1329