Structure of molecule 21558

Molecule card · MolClass #21558

3140

3140: 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
21558
InChIKey
QIVIRMCXSHIRPU-UETOGOEVSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(C)(CCCNC(=N)N)C(=O)c3nc2ccccc2s3)
Standard InChI
InChI=1S/C29H37N7O3S/c1-29(15-9-16-33-28(30)31,24(37)26-34-20-12-6-7-14-23(20)40-26)35-25(38)22-13-8-17-36(22)27(39)21(32-2)18-19-10-4-3-5-11-19/h3-7,10-12,14,21-22,32H,8-9,13,15-18H2,1-2H3,(H,35,38)(H4,30,31,33)/t21-,22+,29-/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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
181.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
563.716 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.329
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 · 3140