Molecule card · MolClass #21422

3003

3003: 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: 21422
InChIKey: QMYCSIPHSWKVGL-MKXPUETBSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2n3(C))
Standard InChI: InChI=1S/C29H38N8O3/c1-32-22(18-19-10-4-3-5-11-19)28(40)37-17-9-15-24(37)27(39)35-21(13-8-16-33-29(30)31)25(38)26-34-20-12-6-7-14-23(20)36(26)2/h3-7,10-12,14,21-22,24,32H,8-9,13,15-18H2,1-2H3,(H,35,39)(H4,30,31,33)/t21?,22-,24+/m1/s1
Stored Murcko scaffold: n1c([CH]CN[CH]C2N([CH]CCc3ccccc3)CCC2)[nH]c4ccccc14

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.

874#19377
2023#20494
3188#21605

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.665 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.628; 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 · 3003