Molecule card · MolClass #15706

1946346

1946346: 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: 15706
InChIKey: RGRBDZYQLCKZEX-ZROIWOOFSA-N
Canonical SMILES: Cc2cc(C=C1C(=O)NC(=O)S1)c(C)n2C3CCCCC3
Standard InChI: InChI=1S/C16H20N2O2S/c1-10-8-12(9-14-15(19)17-16(20)21-14)11(2)18(10)13-6-4-3-5-7-13/h8-9,13H,3-7H2,1-2H3,(H,17,19,20)/b14-9-
Stored Murcko scaffold: S1[CH]N[CH]C1=Cc2ccn(c2)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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.486; 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 · 1946346