Molecule card · MolClass #23013

4679

4679: 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: 23013
InChIKey: HDLWSIBHUOWBOY-UHFFFAOYSA-N
Canonical SMILES: Cn3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)c(n3)c4cccc(c4)C(=N)N
Standard InChI: InChI=1S/C24H22N6O3S/c1-30-14-20(22(29-30)16-5-4-6-17(13-16)23(25)26)24(31)28-18-11-9-15(10-12-18)19-7-2-3-8-21(19)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
Stored Murcko scaffold: n1[nH]cc([CH]Nc2ccc(cc2)-c3ccccc3)c1-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.

No other molecules currently have this stored scaffold.

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.353; 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 · 4679