Molecule card · MolClass #19111

601

601: 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: 19111
InChIKey: RBGSBNPRMRNPQE-LWSSLDFYSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CC(CN2(C(=O)C(N)Cc1ccccc1))OCc3ccccc3)C(=O)CCl
Standard InChI: InChI=1S/C28H37ClN6O4/c29-16-25(36)23(12-7-13-33-28(31)32)34-26(37)24-15-21(39-18-20-10-5-2-6-11-20)17-35(24)27(38)22(30)14-19-8-3-1-4-9-19/h1-6,8-11,21-24H,7,12-18,30H2,(H,34,37)(H4,31,32,33)/t21-,22-,23+,24+/m1/s1
Stored Murcko scaffold: O(Cc1ccccc1)C2CN([CH]CCc3ccccc3)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.

617#19127
3837#22210

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 557.085 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.348; 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 · 601