Molecule card · MolClass #18725

209

209: 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: 18725
InChIKey: OBASJEFNGNHDOI-WREXNOFYSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C2C=CCN3C(=O)N(C(=O)N23)C(CSC4CCCCC4)C(=O)O
Standard InChI: InChI=1S/C23H35N5O5S/c24-16-10-8-15(9-11-16)13-25-20(29)18-7-4-12-26-22(32)27(23(33)28(18)26)19(21(30)31)14-34-17-5-2-1-3-6-17/h4,7,15-19H,1-3,5-6,8-14,24H2,(H,25,29)(H,30,31)/t15-,16-,18?,19?
Stored Murcko scaffold: S(CCn1cn2n(c1)C(C=CC2)[CH]NCC3CCCCC3)C4CCCCC4

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.

2193#23416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 161.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.221; 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 · 209