Molecule card · MolClass #12210

3635080

3635080: 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: 12210
InChIKey: XUVQDGBUWJUMLE-UHFFFAOYSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)C5CC(CSc3nc(c2ccccc2)c(o3)c4ccccc4)OC(O5)c6ccc(cc6)NC(=O)CCCCCCC(=O)NO
Standard InChI: InChI=1S/C48H55N5O9S/c54-41(19-11-1-3-13-21-43(56)52-58)49-37-27-23-33(24-28-37)40-31-39(32-63-48-51-45(34-15-7-5-8-16-34)46(62-48)35-17-9-6-10-18-35)60-47(61-40)36-25-29-38(30-26-36)50-42(55)20-12-2-4-14-22-44(57)53-59/h5-10,15-18,23-30,39-40,47,58-59H,1-4,11-14,19-22,31-32H2,(H,49,54)(H,50,55)(H,52,56)(H,53,57)
Stored Murcko scaffold: n1c(oc(-c2ccccc2)c1-c3ccccc3)SCC4OC(OC(c5ccccc5)C4)c6ccccc6

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.

2027357#11871
3562114#12099
3652389#12332
3652552#12357
3652622#12378
3652634#12382

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 27; CDK 2.12 · 2026-08-19
Topological polar surface area: 226.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 878.046 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.166; 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 · 3635080