Molecule card · MolClass #23233

4911

4911: 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: 23233
InChIKey: PFCOFKBCTGBATD-UHFFFAOYSA-N
Canonical SMILES: OC(=O)CN5CCCCC5(CCNc4nccc3oc(Cc1cc(ccc1n2cncn2)Cl)nc34)
Standard InChI: InChI=1S/C24H26ClN7O3/c25-17-4-5-19(32-15-26-14-29-32)16(11-17)12-21-30-23-20(35-21)7-9-28-24(23)27-8-6-18-3-1-2-10-31(18)13-22(33)34/h4-5,7,9,11,14-15,18H,1-3,6,8,10,12-13H2,(H,27,28)(H,33,34)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1752#20226
1789#20263
1791#20265
1795#20269
2995#21414
3010#21429
3338#21744

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.962 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.328; 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 · 4911