Molecule card · MolClass #17937

1931779

1931779: 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: 17937
InChIKey: AMTIOJHYKCVWCY-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)CC3C(=O)NC(=Nc2ccccc2)S3
Standard InChI: InChI=1S/C17H16N2OS/c1-12-6-5-7-13(10-12)11-15-16(20)19-17(21-15)18-14-8-3-2-4-9-14/h2-10,15H,11H2,1H3,(H,18,19,20)
Stored Murcko scaffold: N(c1ccccc1)=C2SC([CH]N2)Cc3ccccc3

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.

Clc1ccccc1CC1SC(NC1=O)=Nc1ccccc1#152379

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: 296.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.957; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1931779