Molecule card · MolClass #19978

1490

1490: 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: 19978
InChIKey: LLMLAEGMCACBLY-GOSISDBHSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CCC1(=O))S(=O)(=O)Cc2ccccc2)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H31N7O5S2/c24-23(25)27-9-4-7-18(21(33)22-26-10-14-36-22)28-19(31)15-29-12-13-30(11-8-20(29)32)37(34,35)16-17-5-2-1-3-6-17/h1-3,5-6,10,14,18H,4,7-9,11-13,15-16H2,(H,28,31)(H4,24,25,27)/t18-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CCN(SCc3ccccc3)CC2

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.472; 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 · 1490