Structure of molecule 21970

Molecule card · MolClass #21970

3575

3575: 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
21970
InChIKey
DCSRCRMQVITZJW-LSLHNQLTSA-N
Canonical SMILES
CC(=O)NC3(CCC2CCC(C(=O)NC1CCCN(C(=N)N)C1(O))N2C3(=O))(Cc4ccccc4)
Standard InChI
InChI=1S/C24H34N6O4/c1-15(31)28-24(14-16-6-3-2-4-7-16)12-11-17-9-10-19(30(17)22(24)34)20(32)27-18-8-5-13-29(21(18)33)23(25)26/h2-4,6-7,17-19,21,33H,5,8-14H2,1H3,(H3,25,26)(H,27,32)(H,28,31)/t17-,18+,19+,21?,24-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CC2[CH]N3C([CH]NC4CNCCC4)CCC3CC2

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
151.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.565 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.591
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 · 3575