Molecule card · MolClass #19462

967

967: 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: 19462
InChIKey: IAPAIPAJXGOBFG-MRXNPFEDSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NC2CCc3nc(N)sc3(C2))
Standard InChI: InChI=1S/C22H25N5O4S2/c1-14-7-9-18(26-33(30,31)13-15-5-3-2-4-6-15)21(29)27(14)12-20(28)24-16-8-10-17-19(11-16)32-22(23)25-17/h2-7,9,16,26H,8,10-13H2,1H3,(H2,23,25)(H,24,28)/t16-/m1/s1
Stored Murcko scaffold: n1csc2c1CCC(N[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)C2

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.

978#19467
999#19807
991#20496
3208#21623
3248#21662
3998#22363
4848#23174
973#23402

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.598 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.666; 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 · 967