Molecule card · MolClass #21677

3264

3264: 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: 21677
InChIKey: SFAAKBBANQLWSZ-MXVIHJGJSA-N
Canonical SMILES: CC3=CC=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C23H32N4O2/c1-17-7-12-21(25-14-13-18-5-3-2-4-6-18)23(29)27(17)16-22(28)26-15-19-8-10-20(24)11-9-19/h2-7,12,19-20,25H,8-11,13-16,24H2,1H3,(H,26,28)/t19-,20-
Stored Murcko scaffold: c1ccc(cc1)CCNC2=CC=CN([CH]2)C[CH]NCC3CCCCC3

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.

3776#22151

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.42; 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 · 3264