Molecule card · MolClass #23509

ZINC04006279

ZINC04006279: 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

Imported compound names: ZINC04006279Metabolite Likeness · compound_name
MolClass ID: 23509
InChIKey: RUBWZOGBNBSYPE-UHFFFAOYSA-N
Canonical SMILES: O=C1CN=C(c2cc(ccc2(N1))[N+](=O)[O-])c3cc(ccc3Cl)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H9ClN4O5/c16-12-3-1-8(19(22)23)5-10(12)15-11-6-9(20(24)25)2-4-13(11)18-14(21)7-17-15/h1-6H,7H2,(H,18,21)
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
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.56; 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.

Metabolite Likeness
Dataset #15 · ZINC04006279