Molecule card · MolClass #12291

3652088

3652088: 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: 12291
InChIKey: ARKJJJZLOARJSU-NJHZRGNWSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCOCC3)c4csc5ccccc45
Standard InChI: InChI=1S/C33H39N3O8S/c37-30(35-40)8-2-1-5-13-34-33(39)43-21-24-11-9-23(10-12-24)20-42-31-19-25(27-22-45-29-7-4-3-6-26(27)29)18-28(44-31)32(38)36-14-16-41-17-15-36/h3-4,6-7,9-12,18,22,25,31,40H,1-2,5,8,13-17,19-21H2,(H,34,39)(H,35,37)/t25-,31+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3csc4ccccc43)CC1OCc5ccccc5

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 637.745 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.333; 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 · 3652088