Structure of molecule 21374

Molecule card · MolClass #21374

2955

2955: 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
21374
InChIKey
ROBNYGIENQUWRE-NRSZHQCHSA-N
Canonical SMILES
CC(=O)NC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI
InChI=1S/C29H35N7O4S/c1-18(37)33-22(17-19-9-3-2-4-10-19)28(40)36-16-8-13-23(36)26(39)34-21(12-7-15-32-29(30)31)25(38)27-35-20-11-5-6-14-24(20)41-27/h2-6,9-11,14,21-23H,7-8,12-13,15-17H2,1H3,(H,33,37)(H,34,39)(H4,30,31,32)/t21?,22-,23+/m1/s1
Stored Murcko scaffold
n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
201.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
577.7 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.444
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 · 2955