Molecule card · MolClass #15556

2060708

2060708: 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: 15556
InChIKey: MDUBBUWLXZYIHF-JLHYYAGUSA-N
Canonical SMILES: CC1(C)(CC(=O)CC(C1)=NC2CCS(=O)(=O)C2)
Standard InChI: InChI=1S/C12H19NO3S/c1-12(2)6-10(5-11(14)7-12)13-9-3-4-17(15,16)8-9/h9H,3-8H2,1-2H3/b13-10+
Stored Murcko scaffold: N(=C1C[CH]CCC1)C2CSCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.351 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.782; 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 · 2060708