Molecule card · MolClass #19398

902

902: 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: 19398
InChIKey: CYOWWXVXUCBAPM-MWWJCJHHSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)C2=NC(=O)C3C=CC=CC3(=N2))
Standard InChI: InChI=1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,19,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)/t19?,21-,22+,23-/m0/s1
Stored Murcko scaffold: N=1[CH]C2C=CC=CC2=NC1[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.021; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 902