Molecule card · MolClass #22041

3649

3649: 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: 22041
InChIKey: IDRVKVCPMNGELY-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)NC4CCCCC4))C(=N)N
Standard InChI: InChI=1S/C30H39N7O3/c1-20(31)36-15-13-25(14-16-36)40-24-10-8-23(9-11-24)39-19-28-35-26-17-21(30(32)33)7-12-27(26)37(28)18-29(38)34-22-5-3-2-4-6-22/h7-12,17,22,25,31H,2-6,13-16,18-19H2,1H3,(H3,32,33)(H,34,38)
Stored Murcko scaffold: n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]NC5CCCCC5

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.175; 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 · 3649