Molecule card · MolClass #20568

2101

2101: 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: 20568
InChIKey: PWMRLNWGBVVJQG-SFTDATJTSA-N
Canonical SMILES: NC(=N)N4CCCC(CC(NC(=O)CN2CC(=O)N(CCCc1ccccc1)CC2(=O))C(=O)c3nccs3)C4
Standard InChI: InChI=1S/C27H35N7O4S/c28-27(29)33-12-5-9-20(15-33)14-21(25(38)26-30-10-13-39-26)31-22(35)16-34-18-23(36)32(17-24(34)37)11-4-8-19-6-2-1-3-7-19/h1-3,6-7,10,13,20-21H,4-5,8-9,11-12,14-18H2,(H3,28,29)(H,31,35)/t20-,21-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2)CCCc3ccccc3)CC4CNCCC4

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.

2014#20485
2404#20852
2412#20860
2448#20895
3143#21561
3252#21666
3849#22221
3850#22222
3986#22351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.081; 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 · 2101