Molecule card · MolClass #21845

3445

3445: 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: 21845
InChIKey: ICIKGKFLXMVVPA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(c1ccccc1)C(=O)Nc2ccc4c(c2)OC(OCc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI: InChI=1S/C28H28N4O6/c1-3-36-27(35)23(18-7-5-4-6-8-18)25(33)31-20-13-14-21-22(15-20)38-28(26(34)32(21)2)37-16-17-9-11-19(12-10-17)24(29)30/h4-15,23,28H,3,16H2,1-2H3,(H3,29,30)(H,31,33)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)N[CH]Cc3ccccc3)OCc4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.04; 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 · 3445