Molecule card · MolClass #21312

2892

2892: 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: 21312
InChIKey: PDTSGHYUFYPPDH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(C1CCN(CC1)C(C)=N)c2ccc5c(c2)nc(C)n5(Cc3ccc4ccc(cc4(c3))C(=N)N)
Standard InChI: InChI=1S/C30H35N7O2/c1-19(31)35-12-10-25(11-13-35)37(18-29(38)39-3)26-8-9-28-27(16-26)34-20(2)36(28)17-21-4-5-22-6-7-23(30(32)33)15-24(22)14-21/h4-9,14-16,25,31H,10-13,17-18H2,1-3H3,(H3,32,33)
Stored Murcko scaffold: n1cn(c2ccc(cc12)NC3CCNCC3)Cc4ccc5ccccc5c4

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.

1679#20153
2948#21367
2968#21387
4897#23220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 525.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.749; 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 · 2892