Molecule card · MolClass #21990

3596

3596: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21990
InChIKey: BRSITPAOLUGYEZ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)NC(C)c4ccccc4))C(=N)N
Standard InChI: InChI=1S/C32H37N7O3/c1-21(23-6-4-3-5-7-23)36-31(40)19-39-29-13-8-24(32(34)35)18-28(29)37-30(39)20-41-25-9-11-26(12-10-25)42-27-14-16-38(17-15-27)22(2)33/h3-13,18,21,27,33H,14-17,19-20H2,1-2H3,(H3,34,35)(H,36,40)
Stored Murcko scaffold: n1c2ccccc2n(c1COc3ccc(OC4CCNCC4)cc3)C[CH]NCc5ccccc5

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.

3606#22000
3650#22042

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 567.682 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.583; 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 · 3596