Molecule card · MolClass #18253

1954723

1954723: 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: 18253
InChIKey: JWTIGUOYPIWXTI-UHFFFAOYSA-N
Canonical SMILES: c1ccc4c(c1)N=C(CC(c3cc2OCOc2c(c3)Cl)S4)c5cccs5
Standard InChI: InChI=1S/C20H14ClNO2S2/c21-13-8-12(9-16-20(13)24-11-23-16)19-10-15(17-6-3-7-25-17)22-14-4-1-2-5-18(14)26-19/h1-9,19H,10-11H2
Stored Murcko scaffold: N=1c2ccccc2SC(c3ccc4OCOc4c3)CC1c5sccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.917 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.018; 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 · 1954723