Molecule card · MolClass #20803

2355

2355: 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: 20803
InChIKey: UUONPVXPBRYWHJ-AFESJLNVSA-N
Canonical SMILES: CC(=O)N1CC(CC1(C(=O)NC(CCCN=C(N)N)C(=O)CCl))OCCC(c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C29H38ClN5O4/c1-20(36)35-19-23(17-26(35)28(38)34-25(27(37)18-30)13-8-15-33-29(31)32)39-16-14-24(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,23-26H,8,13-19H2,1H3,(H,34,38)(H4,31,32,33)/t23-,25+,26+/m1/s1
Stored Murcko scaffold: [N]1CCC(OCCC(c2ccccc2)c3ccccc3)C1

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.097 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.487; 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 · 2355