Molecule card · MolClass #21072

2642

2642: 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: 21072
InChIKey: YCRDUOBIMYIMRS-ZEVSTDPBSA-N
Canonical SMILES: CCCCC(CC(=O)N2CCCC2(C(=O)NCC1CCC(N)CC1))c3ccccc3
Standard InChI: InChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCC2[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.

3361#21766
3382#21785
3398#21800
3792#22167
4515#22857

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 413.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.257; 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 · 2642