Molecule card · MolClass #21411

2992

2992: 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: 21411
InChIKey: QYQMIYAPIMHSEV-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)N(CC(N)=O)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C29H34N8O/c1-18(30)35-11-9-24(10-12-35)37(17-28(31)38)25-7-8-26-27(15-25)36(19(2)34-26)16-20-3-4-21-5-6-22(29(32)33)14-23(21)13-20/h3-8,13-15,24,30H,9-12,16-17H2,1-2H3,(H2,31,38)(H3,32,33)
Stored Murcko scaffold: n1cn(c2cc(ccc12)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.

1606#20080
1629#20103
1673#20147
2953#21372
2954#21373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.7; 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 · 2992