Molecule card · MolClass #18734

180

180: 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: 18734
InChIKey: MJPRZTFMWHJGMK-FFILHAAMSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)C3CCC2CCC(N)(Cc1ccccc1)CN23)C(=O)c5nc4ccccc4s5
Standard InChI: InChI=1S/C29H37N7O2S/c30-28(31)33-16-6-10-22(25(37)27-35-21-9-4-5-11-24(21)39-27)34-26(38)23-13-12-20-14-15-29(32,18-36(20)23)17-19-7-2-1-3-8-19/h1-5,7-9,11,20,22-23H,6,10,12-18,32H2,(H,34,38)(H4,30,31,33)/t20?,22-,23-,29+/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N4CC(Cc5ccccc5)CCC4CC3

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.839; 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 · 180