Molecule card · MolClass #17710

1126520

1126520: 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: 17710
InChIKey: UAUUUTCJGAUJKO-UHFFFAOYSA-N
Canonical SMILES: N=C3N(CC(=O)c1ccccc1)CC(Cc2ccccc2Cl)S3
Standard InChI: InChI=1S/C18H15ClN2OS/c19-16-9-5-4-8-14(16)10-15-11-21(18(20)23-15)12-17(22)13-6-2-1-3-7-13/h1-9,11,20H,10,12H2
Stored Murcko scaffold: S1[CH]N(C=C1Cc2ccccc2)C[CH]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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.844 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.357; 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 · 1126520