Molecule card · MolClass #12302

3652199

3652199: 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: 12302
InChIKey: XYIRUUKJLRZULR-BBANNHEPSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCOC(=O)NCCCCCC(=O)NO))c2csc3ccccc23)C(=O)N4CCN(C)CC4
Standard InChI: InChI=1S/C31H44N4O7S/c1-3-40-30-23(11-9-19-41-31(38)32-14-8-4-5-13-28(36)33-39)24(25-21-43-27-12-7-6-10-22(25)27)20-26(42-30)29(37)35-17-15-34(2)16-18-35/h6-7,10,12,20-21,23-24,30,39H,3-5,8-9,11,13-19H2,1-2H3,(H,32,38)(H,33,36)/t23-,24+,30-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCNCC2)=CC(c3csc4ccccc43)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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.771 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.805; 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 · 3652199