Molecule card · MolClass #19824

1335

1335: 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: 19824
InChIKey: PUSXAFWVXFYXRA-BZSNNMDCSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N2CCC2(C(=O)NC(CCCN=C(N)N)C(=O)O)
Standard InChI: InChI=1S/C24H36N6O6/c1-24(2,3)36-23(35)29-17(14-15-8-5-4-6-9-15)20(32)30-13-11-18(30)19(31)28-16(21(33)34)10-7-12-27-22(25)26/h4-6,8-9,16-18H,7,10-14H2,1-3H3,(H,28,31)(H,29,35)(H,33,34)(H4,25,26,27)/t16-,17-,18-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCC2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.13; 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 · 1335