Molecule card · MolClass #5032

1088-11-5

1088-11-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: DesmethyldiazepamBlood Brain Barrier · compound_name
MolClass ID: 5032
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Canonical SMILES: O=C2CN=C(c1ccccc1)c3cc(ccc3(N2))Cl
Standard InChI: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
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
146-22-5#7667
Oxazepam#9102
ZINC04006279#23509
24824043#33174
860142#41317
14742332#45487
Lorazepam#81461
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1#156568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 270.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.776; 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.

Toxicity Benchmark
Dataset #5 · 1088-11-5
Blood Brain Barrier
Dataset #7 · Desmethyldiazepam