Molecule card · MolClass #20130

1656

1656: 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: 20130
InChIKey: MUPVIGHETAMQEU-PDQYLBCOSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)c2ccccn2)
Standard InChI: InChI=1S/C26H35N7O3/c1-29-21(17-18-9-3-2-4-10-18)25(36)33-16-8-13-22(33)24(35)32-20(12-7-15-31-26(27)28)23(34)19-11-5-6-14-30-19/h2-6,9-11,14,20-22,29H,7-8,12-13,15-17H2,1H3,(H,32,35)(H4,27,28,31)/t20?,21-,22+/m1/s1
Stored Murcko scaffold: n1ccccc1[CH]CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

3164#21582

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: 155.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.853; 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 · 1656