Molecule card · MolClass #18205

1909603

1909603: 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: 18205
InChIKey: KZDMISARAQUVKK-FYJGNVAPSA-N
Canonical SMILES: CON=Cc1c(nn(C)c1Sc2ccccc2(C(=O)OC))c3ccccc3
Standard InChI: InChI=1S/C20H19N3O3S/c1-23-19(27-17-12-8-7-11-15(17)20(24)25-2)16(13-21-26-3)18(22-23)14-9-5-4-6-10-14/h4-13H,1-3H3/b21-13+
Stored Murcko scaffold: n1[nH]c(Sc2ccccc2)cc1-c3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.509; 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 · 1909603