Molecule card · MolClass #20880

2432

2432: 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: 20880
InChIKey: IVTCEZMAQSROIP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)NC(Cc3cc4c(N)nccc4(o3))C(=O)N5CCC(C)CC5
Standard InChI: InChI=1S/C27H30N4O5S/c1-17-8-11-31(12-9-17)27(32)24(16-21-15-23-25(36-21)7-10-29-26(23)28)30-37(33,34)22-6-4-18-3-5-20(35-2)13-19(18)14-22/h3-7,10,13-15,17,24,30H,8-9,11-12,16H2,1-2H3,(H2,28,29)
Stored Murcko scaffold: n1ccc2oc(cc2c1)CC([CH]N3CCCCC3)NSc4ccc5ccccc5c4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 522.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2432