Molecule card · MolClass #17772

1943801

1943801: 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: 17772
InChIKey: WZHOLXVPAMJGMH-QGMBQPNBSA-N
Canonical SMILES: O=C3NC(=NN=Cc1ccco1)SC3(Cc2cc(ccc2Cl)Cl)
Standard InChI: InChI=1S/C15H11Cl2N3O2S/c16-10-3-4-12(17)9(6-10)7-13-14(21)19-15(23-13)20-18-8-11-2-1-5-22-11/h1-6,8,13H,7H2,(H,19,20,21)/b18-8+
Stored Murcko scaffold: N(N=C1SC([CH]N1)Cc2ccccc2)=Cc3occc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 92.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.407; 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 · 1943801