Molecule card · MolClass #21365

2946

2946: 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: 21365
InChIKey: FSAOWFOCNKFJSR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc4c(c1)c(CC(=O)O)cn4(CC(=O)N2CCC(CC2)Cc3ccccc3)
Standard InChI: InChI=1S/C25H28N4O3/c26-25(27)19-6-7-22-21(13-19)20(14-24(31)32)15-29(22)16-23(30)28-10-8-18(9-11-28)12-17-4-2-1-3-5-17/h1-7,13,15,18H,8-12,14,16H2,(H3,26,27)(H,31,32)
Stored Murcko scaffold: c1ccc(cc1)CC2CCN([CH]Cn3ccc4ccccc43)CC2

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.

1590#20064
1607#20081
1628#20102
1670#20144
2969#21388
3275#21688
4265#22617

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 112.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.602; 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 · 2946