Molecule card · MolClass #21495

3077

3077: 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: 21495
InChIKey: DAJGBJRYEALKQA-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C5=C(N=C(NC2CCC2)C(=O)N5(CC(=O)NCc3ccc4C(N)=NCCSc4(c3)))Cl
Standard InChI: InChI=1S/C26H28ClN7O2S/c27-23-22(16-3-1-4-17(28)12-16)34(26(36)25(33-23)32-18-5-2-6-18)14-21(35)31-13-15-7-8-19-20(11-15)37-10-9-30-24(19)29/h1,3-4,7-8,11-12,18H,2,5-6,9-10,13-14,28H2,(H2,29,30)(H,31,35)(H,32,33)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)C[CH]NCc4ccc5C=NCCSc5c4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 538.066 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.316; 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 · 3077