Structure of molecule 21089

Molecule card · MolClass #21089

2659

2659: 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
21089
InChIKey
MBTNEZJRUOUOHC-KVROEHFOSA-N
Canonical SMILES
NC(=N)N5CCCC(CC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCc3ccccc3)C(=O)c4nccs4)C5
Standard InChI
InChI=1S/C29H37N7O4S/c30-29(31)34-13-4-7-20(16-34)15-22(26(39)28-32-12-14-41-28)33-27(40)23-10-9-21-17-35(18-25(38)36(21)23)24(37)11-8-19-5-2-1-3-6-19/h1-3,5-6,12,14,20-23H,4,7-11,13,15-18H2,(H3,30,31)(H,33,40)/t20?,21-,22-,23-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]C(N[CH]C2N3[CH]CN([CH]CCc4ccccc4)CC3CC2)CC5CNCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
181.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
579.716 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.527
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 · 2659