Structure of molecule 21048

Molecule card · MolClass #21048

2617

2617: 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
21048
InChIKey
SKJBLMYZIUFJJM-HNNXBMFYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c3cc2cccnc2s3)C4(=O)
Standard InChI
InChI=1S/C19H19N5O3S2/c20-17(21)13-4-1-3-12(9-13)11-24-8-6-15(19(24)25)23-29(26,27)16-10-14-5-2-7-22-18(14)28-16/h1-5,7,9-10,15,23H,6,8,11H2,(H3,20,21)/t15-/m0/s1
Stored Murcko scaffold
n1cccc2cc(SNC3[CH]N(Cc4ccccc4)CC3)sc12

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
165.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.519 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.422
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 · 2617