Molecule card · MolClass #20431

1960

1960: 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: 20431
InChIKey: MUPFANVTHIEROV-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc(c1)C5=C(N=C(NC2CCC2)C(=O)N5(CC(=O)NCc3ccc4c(N)nsc4(c3)))Cl
Standard InChI: InChI=1S/C24H24ClN7O2S/c25-21-20(14-3-1-4-15(26)10-14)32(24(34)23(30-21)29-16-5-2-6-16)12-19(33)28-11-13-7-8-17-18(9-13)35-31-22(17)27/h1,3-4,7-10,16H,2,5-6,11-12,26H2,(H2,27,31)(H,28,33)(H,29,30)
Stored Murcko scaffold: n1sc2cc(ccc2c1)CN[CH]CN3[CH]C(=NC=C3c4ccccc4)NC5CCC5

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: 166.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.013 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.261; 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 · 1960