Molecule card · MolClass #21857

3458

3458: 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: 21857
InChIKey: RSVVNSOLZBKIHK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(=O)N(Cc1ccccc1)c2ccc4c(c2)OC(Cc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI: InChI=1S/C28H28N4O5/c1-31-22-13-12-21(32(25(33)16-26(34)36-2)17-19-6-4-3-5-7-19)15-23(22)37-24(28(31)35)14-18-8-10-20(11-9-18)27(29)30/h3-13,15,24H,14,16-17H2,1-2H3,(H3,29,30)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc([N]Cc3ccccc3)ccc12)Cc4ccccc4

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.

3459#21858
3462#21861
3523#21922
4101#22460
5061#23377

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.584; 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 · 3458