Molecule card · MolClass #23140

4812

4812: 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: 23140
InChIKey: AGWHMMSWHSTQTA-IZLXSDGUSA-N
Canonical SMILES: CN(CC(=O)NC(CC1CCCCC1)C(=O)C(=O)NCc2ccccc2)C(=O)C(CCCN=C(N)N)NS(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C33H47N7O6S/c1-40(32(44)27(18-11-19-36-33(34)35)39-47(45,46)23-26-16-9-4-10-17-26)22-29(41)38-28(20-24-12-5-2-6-13-24)30(42)31(43)37-21-25-14-7-3-8-15-25/h3-4,7-10,14-17,24,27-28,39H,2,5-6,11-13,18-23H2,1H3,(H,37,43)(H,38,41)(H4,34,35,36)/t27-,28+/m1/s1
Stored Murcko scaffold: [N]([CH]CNSCc1ccccc1)C[CH]NC([CH][CH]NCc2ccccc2)CC3CCCCC3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 214.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 669.837 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.978; 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 · 4812