Molecule card · MolClass #20560

1613

1613: 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: 20560
InChIKey: RSMCTJCDYYJLAI-XADRRFQNSA-N
Canonical SMILES: NC(=N)N4CCCC(NC(=O)CN3C=CC(CCc1ccccc1)=C(NS(=O)(=O)c2ccccc2)C3(=O))C4(O)
Standard InChI: InChI=1S/C27H32N6O5S/c28-27(29)33-16-7-12-22(25(33)35)30-23(34)18-32-17-15-20(14-13-19-8-3-1-4-9-19)24(26(32)36)31-39(37,38)21-10-5-2-6-11-21/h1-6,8-11,15,17,22,25,31,35H,7,12-14,16,18H2,(H3,28,29)(H,30,34)/t22-,25?/m0/s1
Stored Murcko scaffold: S(NC=1[CH]N(C=CC1CCc2ccccc2)C[CH]NC3CNCCC3)c4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.894; 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 · 1613