Molecule card · MolClass #23182

4857

4857: 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: 23182
InChIKey: FMSWILUZZROFKR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCCCC2
Standard InChI: InChI=1S/C16H23ClN4O3/c17-13-9-12(15(22)21-5-2-1-3-6-21)10-14(11-13)23-7-4-8-24-20-16(18)19/h9-11H,1-8H2,(H4,18,19,20)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCCC2

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.

1441687#13709
ZINC20777778#23828
4254786#35410
24807593#47979
842344#52539
CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)c1ccc(Cl)cc1Cl#154998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.198; 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 · 4857