Molecule card · MolClass #12317

3652273

3652273: 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: 12317
InChIKey: NMQRJTAFXUMLRT-RRURFNPQSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccccc1)C2(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N3CCN(CC3)Cc4ccccc4
Standard InChI: InChI=1S/C35H48N4O7/c1-2-44-34-29(17-12-24-45-35(42)36-19-11-5-10-18-32(40)37-43)30(28-15-8-4-9-16-28)25-31(46-34)33(41)39-22-20-38(21-23-39)26-27-13-6-3-7-14-27/h3-4,6-9,13-16,25,29-30,34,43H,2,5,10-12,17-24,26H2,1H3,(H,36,42)(H,37,40)/t29-,30-,34-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CC(c4ccccc4)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.

3644448#12258
3652258#12314
3652260#12315

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: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 636.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.64; 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 · 3652273