Molecule card · MolClass #20850

2402

2402: 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: 20850
InChIKey: YCOAEUYHPZQNMJ-KOENEWCDSA-N
Canonical SMILES: CCCCN4CC(=O)N(CC(=O)NC(CC1CCCN(C1)C(=N)N)C(=O)c2nccs2)C(Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23?/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]C[N][CH]C2Cc3ccccc3)CC4CNCCC4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.176; 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 · 2402