Molecule card · MolClass #17438

1739931

1739931: 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: 17438
InChIKey: QPRRAAXLMJZYEN-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc2c(c1)NC(n3c4ccccc4(nc23))SCc5ccccc5Cl
Standard InChI: InChI=1S/C23H16ClN3O2S/c1-29-22(28)14-10-11-16-19(12-14)26-23(30-13-15-6-2-3-7-17(15)24)27-20-9-5-4-8-18(20)25-21(16)27/h2-12H,13H2,1H3
Stored Murcko scaffold: N=1c2ccccc2-c3nc4ccccc4n3C1SCc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.912 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.693; 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 · 1739931