Molecule card · MolClass #81461

Lorazepam

Lorazepam: 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: 81461
InChIKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
Canonical SMILES: O=C2Nc1ccc(cc1C(=NC2(O))c3ccccc3Cl)Cl
Standard InChI: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
Stored Murcko scaffold: N1=C(c2ccccc2)c3ccccc3N[CH]C1

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.

NOCAS_M475#3138
1088-11-5#5032
146-22-5#7667
Oxazepam#9102
ZINC04006279#23509
24824043#33174
860142#41317
14742332#45487
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1#156568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.159 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.895; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM111