Molecule card · MolClass #16186

1697251

1697251: 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: 16186
InChIKey: GFTUATKEAFINIH-UHFFFAOYSA-N
Canonical SMILES: Cc1nc4c(c(C)c1Cl)c(N)c(C(=O)Nc2ccc3ccccc3(c2))s4
Standard InChI: InChI=1S/C20H16ClN3OS/c1-10-15-17(22)18(26-20(15)23-11(2)16(10)21)19(25)24-14-8-7-12-5-3-4-6-13(12)9-14/h3-9H,22H2,1-2H3,(H,24,25)
Stored Murcko scaffold: n1cccc2cc(sc12)[CH]Nc3ccc4ccccc4c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.88 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.925; 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 · 1697251