Molecule card · MolClass #22042

3650

3650: 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: 22042
InChIKey: PVXDIQFKYRQWRS-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)OCc5nc3cc(ccc3n5(CC(=O)NCc4ccccc4))C(=N)N
Standard InChI: InChI=1S/C31H35N7O3/c1-21(32)37-15-13-26(14-16-37)41-25-10-8-24(9-11-25)40-20-29-36-27-17-23(31(33)34)7-12-28(27)38(29)19-30(39)35-18-22-5-3-2-4-6-22/h2-12,17,26,32H,13-16,18-20H2,1H3,(H3,33,34)(H,35,39)
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.

3596#21990
3606#22000

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: 553.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.057; 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 · 3650