Molecule card · MolClass #21097

2667

2667: 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: 21097
InChIKey: ZNNGNRAVHSUUKA-RPBOFIJWSA-N
Canonical SMILES: O=C(NCc1ccncc1)C4CCCN4(C(=O)C(Cc2ccc(c(c2)Cl)Cl)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C27H28Cl2N4O4S/c28-22-9-8-21(15-23(22)29)16-24(32-38(36,37)18-20-5-2-1-3-6-20)27(35)33-14-4-7-25(33)26(34)31-17-19-10-12-30-13-11-19/h1-3,5-6,8-13,15,24-25,32H,4,7,14,16-18H2,(H,31,34)/t24-,25+/m1/s1
Stored Murcko scaffold: n1ccc(cc1)CN[CH]C2N([CH]C(NSCc3ccccc3)Cc4ccccc4)CCC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.631; 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 · 2667