Molecule card · MolClass #19408

913

913: 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: 19408
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Canonical SMILES: CCSc1cc(co1)c3cc(cc2ccc(cc23)C(=N)N)C(=O)Nc4ccccc4
Standard InChI: InChI=1S/C24H21N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)
Stored Murcko scaffold: o1ccc(c1)-c2cc([CH]Nc3ccccc3)cc4ccccc42

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.

2463#20908
2477#20918

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.524; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 913