Molecule card · MolClass #11802

3001166

3001166: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11802
InChIKey: NSHPHXHGRHSMIK-JRIKCGFMSA-N
Canonical SMILES: CC1C=CCCC(C)=CC(=O)OC2CC(CC1)OC(O)(C2)C3CSC(=O)N3
Standard InChI: InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
Stored Murcko scaffold: O1[CH]C=CCCC=CCCCC2OC(CC1C2)C3N[CH]SC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.775; 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.

BetaCell Transdifferentiation
Dataset #11 · 3001166
Auto-fluorescence Prediction
Dataset #13 · 3001166