Molecule card · MolClass #16651

1937818

1937818: 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: 16651
InChIKey: YWRVNCXMBOPJLM-UFWORHAWSA-N
Canonical SMILES: O=S1(=O)(CCC(C1)NC(NN=Cc2ccc(o2)c3cc(ccc3Cl)Cl)=S)
Standard InChI: InChI=1S/C16H15Cl2N3O3S2/c17-10-1-3-14(18)13(7-10)15-4-2-12(24-15)8-19-21-16(25)20-11-5-6-26(22,23)9-11/h1-4,7-8,11H,5-6,9H2,(H2,20,21,25)/b19-8+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N[CH]NC3CSCC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.222; 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 · 1937818