Molecule card · MolClass #22086

3699

3699: 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: 22086
InChIKey: MFZHYPJORZNYLO-UHFFFAOYSA-N
Canonical SMILES: CC=4CCN(NS(=O)(=O)c2cccc1ccccc12)C(=O)C=4(CC(=O)NCc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C26H27N5O4S/c1-17-13-14-31(30-36(34,35)23-8-4-6-19-5-2-3-7-21(19)23)26(33)22(17)15-24(32)29-16-18-9-11-20(12-10-18)25(27)28/h2-12,30H,13-16H2,1H3,(H3,27,28)(H,29,32)
Stored Murcko scaffold: S(NN1[CH]C(=CCC1)C[CH]NCc2ccccc2)c3cccc4ccccc34

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.501; 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 · 3699