Molecule card · MolClass #18343

1946062

1946062: 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: 18343
InChIKey: IPNRWLOWGXVMIO-LCYFTJDESA-N
Canonical SMILES: C=CCc1cc(cc(OC)c1(O))C=C2C(=O)NC(N(CC=C)C2(=O))=S
Standard InChI: InChI=1S/C18H18N2O4S/c1-4-6-12-8-11(10-14(24-3)15(12)21)9-13-16(22)19-18(25)20(7-5-2)17(13)23/h4-5,8-10,21H,1-2,6-7H2,3H3,(H,19,22,25)/b13-9-
Stored Murcko scaffold: [N]1[CH]N[CH]C([CH]1)=Cc2ccccc2

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: 110.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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 · 1946062