Molecule card · MolClass #23412

230

230: 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: 23412
InChIKey: FRAKMZAJSDXXBT-IUALRMIASA-N
Canonical SMILES: COC(=O)C(CSc1ccccc1)N3C(=O)N4CC=CC(C(=O)NCC2CCC(N)CC2)N4(C3(=O))
Standard InChI: InChI=1S/C24H31N5O5S/c1-34-22(31)20(15-35-18-6-3-2-4-7-18)28-23(32)27-13-5-8-19(29(27)24(28)33)21(30)26-14-16-9-11-17(25)12-10-16/h2-8,16-17,19-20H,9-15,25H2,1H3,(H,26,30)/t16-,17-,19?,20?
Stored Murcko scaffold: S(c1ccccc1)CCn2cn3n(c2)C(C=CC3)[CH]NCC4CCCCC4

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.

220#18736
242#18758
2191#20652
2198#20659
255#20667
2223#20680
2086#21575
4724#23056
3325#23408

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 150.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.395; 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 · 230