Molecule card · MolClass #22267

3900

3900: 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: 22267
InChIKey: MPJRCZPCQDWBLB-QRVBRYPASA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C2CCCCN2(C(=O)C(N)Cc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C24H33N7O3S/c25-17(15-16-7-2-1-3-8-16)23(34)31-13-5-4-10-19(31)21(33)30-18(9-6-11-29-24(26)27)20(32)22-28-12-14-35-22/h1-3,7-8,12,14,17-19H,4-6,9-11,13,15,25H2,(H,30,33)(H4,26,27,29)/t17-,18-,19+/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N([CH]CCc3ccccc3)CCCC2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 198.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.189; 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 · 3900