Molecule card · MolClass #21253

2826

2826: 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: 21253
InChIKey: BHJHBXRXPODWGU-UHFFFAOYSA-N
Canonical SMILES: Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NNC(=O)NC(Cc3ccc4c(N)nccc4(c3))C(=O)N5CCCCC5
Standard InChI: InChI=1S/C32H42N6O5S/c1-19-20(2)28(21(3)24-11-13-32(4,5)43-27(19)24)44(41,42)37-36-31(40)35-26(30(39)38-15-7-6-8-16-38)18-22-9-10-25-23(17-22)12-14-34-29(25)33/h9-10,12,14,17,26,37H,6-8,11,13,15-16,18H2,1-5H3,(H2,33,34)(H2,35,36,40)
Stored Murcko scaffold: n1ccc2cc(ccc2c1)CC([CH]N3CCCCC3)N[CH]NNSc4ccc5OCCCc5c4

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 622.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.521; 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 · 2826