Molecule card · MolClass #17536

3118901

3118901: 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: 17536
InChIKey: ORBQJMGEOUZEBK-DHRITJCHSA-N
Canonical SMILES: Cc4c(C)sc(N=Cc2cn(Cc1ccccc1)c3ccccc23)c4(C#N)
Standard InChI: InChI=1S/C23H19N3S/c1-16-17(2)27-23(21(16)12-24)25-13-19-15-26(14-18-8-4-3-5-9-18)22-11-7-6-10-20(19)22/h3-11,13,15H,14H2,1-2H3/b25-13+
Stored Murcko scaffold: N(=Cc1cn(c2ccccc12)Cc3ccccc3)c4sccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.436; 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 · 3118901