Molecule card · MolClass #20288

1814

1814: 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: 20288
InChIKey: CXBBLGYLOAZXJT-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(NC(=O)CCC(=O)Nc1ccc2C(=O)NC(=O)C(=O)c2(c1))
Standard InChI: InChI=1S/C20H17N3O6/c1-29-15-5-3-2-4-14(15)22-17(25)9-8-16(24)21-11-6-7-12-13(10-11)18(26)20(28)23-19(12)27/h2-7,10H,8-9H2,1H3,(H,21,24)(H,22,25)(H,23,27,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CC[CH]Nc2ccc3[CH]N[CH][CH]c3c2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.93; 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 · 1814