Molecule card · MolClass #21342

2923

2923: 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: 21342
InChIKey: OVLSTXFSQUTCEQ-AABGKKOBSA-N
Canonical SMILES: NCCCCCC(NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1))C(=O)c3nccs3
Standard InChI: InChI=1S/C24H33N5O3S/c25-12-6-2-5-10-19(21(30)23-27-13-15-33-23)28-22(31)20-11-7-14-29(20)24(32)18(26)16-17-8-3-1-4-9-17/h1,3-4,8-9,13,15,18-20H,2,5-7,10-12,14,16,25-26H2,(H,28,31)/t18-,19+,20+/m1/s1
Stored Murcko scaffold: n1ccsc1[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.

1281#19770
1391#19880
1396#19885
1403#19892
1611#20085
1671#20145
2076#20544
2510#20951
2794#21222
5051#23367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.825; 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 · 2923