Molecule card · MolClass #19470

981

981: 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: 19470
InChIKey: XREVYUWVWGLALD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)CC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6(o5))C(=N)N
Standard InChI: InChI=1S/C31H32N8O6/c32-28(33)18-1-3-22-20(13-18)15-24(44-22)30(42)38-9-5-36(6-10-38)26(40)17-27(41)37-7-11-39(12-8-37)31(43)25-16-21-14-19(29(34)35)2-4-23(21)45-25/h1-4,13-16H,5-12,17H2,(H3,32,33)(H3,34,35)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]C[CH]N4CCN([CH]c5oc6ccccc6c5)CC4)CC3

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 612.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.195; 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 · 981