Molecule card · MolClass #21192

2764

2764: 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: 21192
InChIKey: ASSJINMPZYFYOZ-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NCC(=O)NC(Cc3ccc4c(N)nccc4(c3))C(=O)N5CCCCC5
Standard InChI: InChI=1S/C33H43N5O5S/c1-20-21(2)30(22(3)25-11-13-33(4,5)43-29(20)25)44(41,42)36-19-28(39)37-27(32(40)38-15-7-6-8-16-38)18-23-9-10-26-24(17-23)12-14-35-31(26)34/h9-10,12,14,17,27,36H,6-8,11,13,15-16,18-19H2,1-5H3,(H2,34,35)(H,37,39)
Stored Murcko scaffold: n1ccc2cc(ccc2c1)CC([CH]N3CCCCC3)N[CH]CNSc4ccc5OCCCc5c4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 621.792 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.791; 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 · 2764