Molecule card · MolClass #15442

1932691

1932691: 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: 15442
InChIKey: YZLFJJVQPSQQKW-SILNSSARSA-N
Canonical SMILES: Cc3ccc(NN=C2C=C(c1ccccc1)SC2(=O))c(C)c3
Standard InChI: InChI=1S/C18H16N2OS/c1-12-8-9-15(13(2)10-12)19-20-16-11-17(22-18(16)21)14-6-4-3-5-7-14/h3-11,19H,1-2H3/b20-16-
Stored Murcko scaffold: N(Nc1ccccc1)=C2[CH]SC(=C2)c3ccccc3

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: 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: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.402; 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 · 1932691