Molecule card · MolClass #21415

2996

2996: 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: 21415
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)CN4CCN=C4S
Standard InChI: InChI=1S/C23H19Cl2N5O2S/c24-16-5-7-19(18(11-16)22(32)29-20-8-6-17(25)12-27-20)28-21(31)15-3-1-14(2-4-15)13-30-10-9-26-23(30)33/h1-8,11-12H,9-10,13H2,(H,26,33)(H,28,31)(H,27,29,32)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4C=NCC4

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.

2978#21397
2987#21406

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.606; 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 · 2996