Molecule card · MolClass #20011

1527

1527: 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: 20011
InChIKey: CVVJWXLMPOAYBP-IRXDYDNUSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2CCNC(Cc1ccccc1)C2(=O))C(=O)c3nccs3
Standard InChI: InChI=1S/C22H29N7O3S/c23-22(24)27-8-4-7-16(19(31)20-26-10-12-33-20)28-18(30)14-29-11-9-25-17(21(29)32)13-15-5-2-1-3-6-15/h1-3,5-6,10,12,16-17,25H,4,7-9,11,13-14H2,(H,28,30)(H4,23,24,27)/t16-,17-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]C(NCC2)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.

1496#19983
2774#21202
2843#21269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.492; 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 · 1527