Molecule card · MolClass #21156

2728

2728: 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: 21156
InChIKey: MMILNCNDWFWTQI-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C(=O)Nc2ccc(cc2)C(C)NC(=O)CNC(=O)Nc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C26H28N6O3/c1-16-4-3-5-20(14-16)25(34)31-21-10-6-18(7-11-21)17(2)30-23(33)15-29-26(35)32-22-12-8-19(9-13-22)24(27)28/h3-14,17H,15H2,1-2H3,(H3,27,28)(H,30,33)(H,31,34)(H2,29,32,35)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(cc2)CN[CH]CN[CH]Nc3ccccc3

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.

2620#21051

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.54 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.342; 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 · 2728