Molecule card · MolClass #21298

2877

2877: 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: 21298
InChIKey: RSGLTGKZCWTZKK-MSOLQXFVSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C(=O)c3nccs3
Standard InChI: InChI=1S/C23H31N7O5S2/c24-23(25)27-10-4-8-17(20(32)21-26-11-13-36-21)28-19(31)14-30-12-5-9-18(22(30)33)29-37(34,35)15-16-6-2-1-3-7-16/h1-3,6-7,11,13,17-18,29H,4-5,8-10,12,14-15H2,(H,28,31)(H4,24,25,27)/t17-,18+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(NSCc3ccccc3)CCC2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 224.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.379; 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 · 2877