Molecule card · MolClass #11988

3068146

3068146: 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: 11988
InChIKey: RGVQBVPLEPJHTQ-SHUZPENHSA-N
Canonical SMILES: CC(C)CNC(=O)C4(Cc1ccccc1I)(c5ccccc5(C(=O)N(Cc2ccccc2Cl)C4(c3ccc(CO)cc3)))
Standard InChI: InChI=1S/C35H34ClIN2O3/c1-23(2)20-38-34(42)35(19-26-9-4-8-14-31(26)37)29-12-6-5-11-28(29)33(41)39(21-27-10-3-7-13-30(27)36)32(35)25-17-15-24(22-40)16-18-25/h3-18,23,32,40H,19-22H2,1-2H3,(H,38,42)/t32-,35-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]c3ccccc3C(Cc4ccccc4)C2c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 693.015 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.288; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3068146