Molecule card · MolClass #22857

4515

4515: 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: 22857
InChIKey: MDSVGJAUFNXYRR-WTGUMLROSA-N
Canonical SMILES: CNC(Cc1ccccc1)C(=O)N3CCCC3(C(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CC[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.

2642#21072
3361#21766
3382#21785
3398#21800
3792#22167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.605; 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 · 4515