Molecule card · MolClass #17770

3011072

3011072: 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: 17770
InChIKey: JCMPDFWMPUSKDF-NBWSCYOQSA-N
Canonical SMILES: CC1C=CCC(=O)NC(CCSC)C(=O)OCC(C)C(=O)OC1
Standard InChI: InChI=1S/C16H25NO5S/c1-11-5-4-6-14(18)17-13(7-8-23-3)16(20)22-10-12(2)15(19)21-9-11/h4-5,11-13H,6-10H2,1-3H3,(H,17,18)/b5-4+/t11-,12+,13+/m1/s1
Stored Murcko scaffold: O1[CH]CN[CH]CC=CCCO[CH]CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 107 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.153; 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 · 3011072