Molecule card · MolClass #18630

111

111: 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: 18630
InChIKey: PAZBPIOYCPMZGY-HXUWFJFHSA-N
Canonical SMILES: N=C(N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)OCCC3CCN(CC3)C(N)=N
Standard InChI: InChI=1S/C24H30N6O3/c25-21(26)18-7-4-8-19(15-18)22(31)29-20(17-5-2-1-3-6-17)23(32)33-14-11-16-9-12-30(13-10-16)24(27)28/h1-8,15-16,20H,9-14H2,(H3,25,26)(H3,27,28)(H,29,31)/t20-/m1/s1
Stored Murcko scaffold: O([CH]C(N[CH]c1ccccc1)c2ccccc2)CCC3CCNCC3

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.701; 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 · 111