Molecule card · MolClass #20973

2536

2536: 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: 20973
InChIKey: GSAUCCBWUDXOGL-YPJRHXLCSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(CN1CCCC1(C(=O)NC(C=O)CCCN=C(N)N))c2ccccc2
Standard InChI: InChI=1S/C24H38N6O4/c1-24(2,3)34-23(33)29-19(17-9-5-4-6-10-17)15-30-14-8-12-20(30)21(32)28-18(16-31)11-7-13-27-22(25)26/h4-6,9-10,16,18-20H,7-8,11-15H2,1-3H3,(H,28,32)(H,29,33)(H4,25,26,27)/t18?,19-,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCN2CCCC2

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 152.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.189; 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 · 2536