Molecule card · MolClass #21881

3482

3482: 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: 21881
InChIKey: SCDFUEMRXCQRSO-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Cc1ccccc1)C(=O)Nc3ccc4OC(C)(COc2ccc(cc2)C(=N)N)CN(C)c4(c3)
Standard InChI: InChI=1S/C30H34N4O5/c1-4-37-29(36)24(16-20-8-6-5-7-9-20)28(35)33-22-12-15-26-25(17-22)34(3)18-30(2,39-26)19-38-23-13-10-21(11-14-23)27(31)32/h5-15,17,24H,4,16,18-19H2,1-3H3,(H3,31,32)(H,33,35)
Stored Murcko scaffold: O(c1ccccc1)CC2Oc3ccc(cc3NC2)N[CH]CCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.714; 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 · 3482