Molecule card · MolClass #22997

4663

4663: 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: 22997
InChIKey: PMXVGHZKNTWSIH-VJFUWPCTSA-N
Canonical SMILES: COc3cc(CC(=O)N2CCCC2(C(=O)NCC1CCC(N)CC1))cc(OC)c3(OC)
Standard InChI: InChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2CCCC2[CH]NCC3CCCCC3

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.

1224#19713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.354; 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 · 4663