Molecule card · MolClass #21706

3295

3295: 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: 21706
InChIKey: TVKPIDAZMYJGTO-UHFFFAOYSA-N
Canonical SMILES: Cn2c(cc1cnccc12)CN3CCN(CC3(=O))S(=O)(=O)c5cc4ccc(cc4s5)Cl
Standard InChI: InChI=1S/C21H19ClN4O3S2/c1-24-17(8-15-11-23-5-4-18(15)24)12-25-6-7-26(13-20(25)27)31(28,29)21-9-14-2-3-16(22)10-19(14)30-21/h2-5,8-11H,6-7,12-13H2,1H3
Stored Murcko scaffold: n1ccc2[nH]c(cc2c1)CN3[CH]CN(Sc4sc5ccccc5c4)CC3

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.

1483#19971
3906#22273
4255#22607
4384#22732

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.986 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.161; 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 · 3295