Molecule card · MolClass #21456

3037

3037: 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: 21456
InChIKey: USBBTJRFWQTEPV-SANMLTNESA-N
Canonical SMILES: NC(=N)NCCC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C30H36N8O4S/c31-28(32)24-8-4-5-21(19-24)20-26(29(40)38-17-15-37(16-18-38)27(39)13-14-35-30(33)34)36-43(41,42)25-11-9-23(10-12-25)22-6-2-1-3-7-22/h1-12,19,26,36H,13-18,20H2,(H3,31,32)(H4,33,34,35)/t26-/m0/s1
Stored Murcko scaffold: [N]1CCN([CH]C(NSc2ccc(cc2)-c3ccccc3)Cc4ccccc4)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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 604.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.575; 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 · 3037