Structure of molecule 21779

Molecule card · MolClass #21779

3375

3375: 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
21779
InChIKey
RCFGLLJZALOABB-BQRWRSFLSA-N
Canonical SMILES
NC1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccc(O)cc2)c3ccccc3)
Standard InChI
InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CC([CH]N2CCCC2[CH]NCC3CCCCC3)c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
95.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.586 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.13
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 · 3375