Molecule card · MolClass #21323

2904

2904: 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: 21323
InChIKey: QGNHRVDOQNVKRK-AMVUTOCUSA-N
Canonical SMILES: CNC(c1ccccc1)(c2ccccc2)C(=O)N5CCCC5(C(=O)NC(CCCN=C(N)N)C(=O)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C33H37N7O3S/c1-36-33(22-12-4-2-5-13-22,23-14-6-3-7-15-23)31(43)40-21-11-18-26(40)29(42)38-25(17-10-20-37-32(34)35)28(41)30-39-24-16-8-9-19-27(24)44-30/h2-9,12-16,19,25-26,36H,10-11,17-18,20-21H2,1H3,(H,38,42)(H4,34,35,37)/t25?,26-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]C(c4ccccc4)c5ccccc5)CCC3

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 611.759 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.129; 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 · 2904