Molecule card · MolClass #12252

3642343

3642343: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12252
InChIKey: HMWUPEBWYBVNQB-ULPIOCOXSA-N
Canonical SMILES: CCOC1OC(=CC(C1(CCCO))c2csc3ccccc23)C(=O)N4CCN(CC4)Cc5ccc6OCOc6(c5)
Standard InChI: InChI=1S/C31H36N2O6S/c1-2-36-31-23(7-5-15-34)24(25-19-40-29-8-4-3-6-22(25)29)17-28(39-31)30(35)33-13-11-32(12-14-33)18-21-9-10-26-27(16-21)38-20-37-26/h3-4,6,8-10,16-17,19,23-24,31,34H,2,5,7,11-15,18,20H2,1H3/t23-,24+,31-/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccc4OCOc4c3)CC2)=CC(c5csc6ccccc65)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.

3643562#12255

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.414; 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 · 3642343