Molecule card · MolClass #18374

1949369

1949369: 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: 18374
InChIKey: BXURRECLRWVEQO-JYRVWZFOSA-N
Canonical SMILES: O=C3N=C(Nc1cccc(c1Cl)Cl)SC3(=Cc2ccc(cc2)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H9Cl2N3O3S/c17-11-2-1-3-12(14(11)18)19-16-20-15(22)13(25-16)8-9-4-6-10(7-5-9)21(23)24/h1-8H,(H,19,20,22)/b13-8-
Stored Murcko scaffold: N=1[CH]C(SC1Nc2ccccc2)=Cc3ccccc3

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.

49643486#34427
47201167#34470

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.744; 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.

Auto-fluorescence Prediction
Dataset #13 · 1949369