Molecule card · MolClass #21407

2988

2988: 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: 21407
InChIKey: YOVRRAIKWUSKHH-ZZHFZYNASA-N
Canonical SMILES: NCc5ccc(cc5(CNC(=O)C4CCCN4(C(=O)C2(O)(c3ccccc3(c1cnccc12)))))Cl
Standard InChI: InChI=1S/C26H25ClN4O3/c27-18-8-7-16(13-28)17(12-18)14-30-24(32)23-6-3-11-31(23)25(33)26(34)21-5-2-1-4-19(21)20-15-29-10-9-22(20)26/h1-2,4-5,7-10,12,15,23,34H,3,6,11,13-14,28H2,(H,30,32)/t23-,26?/m0/s1
Stored Murcko scaffold: n1ccc2c(c1)-c3ccccc3C2[CH]N4CCCC4[CH]NCc5ccccc5

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: 7; 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: 108.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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 · 2988