Structure of molecule 21820

Molecule card · MolClass #21820

3419

3419: 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
21820
InChIKey
NLMUXOPHOVYUHL-PMCHYTPCSA-N
Canonical SMILES
CN(C1CCCCC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI
InChI=1S/C27H35N5O3S/c1-32(23-9-3-2-4-10-23)27(33)25(17-19-11-13-21(14-12-19)26(28)30-29)31-36(34,35)24-16-15-20-7-5-6-8-22(20)18-24/h5-8,11-16,18,23,25-26,30-31H,2-4,9-10,17,28-29H2,1H3/t25-,26?/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
138.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
509.666 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.612
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 3419