Molecule card · MolClass #11830

3419827

3419827: 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: 11830
InChIKey: RJVLFQBBRSMWHX-UHFFFAOYSA-N
Canonical SMILES: CN(C(Cc1ccc(cc1)OS(=O)(=O)c3cccc2CNCCc23)C(=O)N4CCN(CC4)c5ccccc5)S(=O)(=O)c7cccc6CNCCc67
Standard InChI: InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3
Stored Murcko scaffold: n1ccc2c(SOc3ccc(cc3)CC([CH]N4CCN(c5ccccc5)CC4)NSc6cccc7cnccc67)cccc2c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 721.848 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.305; 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 · 3419827