Molecule card · MolClass #20534

2066

2066: 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: 20534
InChIKey: DBIFEKMGESFACJ-WQKYYSFTSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C3CCC2CCC(N)(Cc1ccccc1)C(=O)N23)C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C29H35N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,29+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4[CH]C(Cc5ccccc5)CCC4CC3

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.

2179#20641

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.7 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.488; 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 · 2066