Molecule card · MolClass #12204

3634671

3634671: 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: 12204
InChIKey: VJWPOQJZFAKUCS-UHFFFAOYSA-N
Canonical SMILES: C=CCN(C)CC1CC(OC(O1)c2ccc(cc2)NC(=O)CCCCCCC(=O)NO)c3ccccc3
Standard InChI: InChI=1S/C29H39N3O5/c1-3-19-32(2)21-25-20-26(22-11-7-6-8-12-22)37-29(36-25)23-15-17-24(18-16-23)30-27(33)13-9-4-5-10-14-28(34)31-35/h3,6-8,11-12,15-18,25-26,29,35H,1,4-5,9-10,13-14,19-21H2,2H3,(H,30,33)(H,31,34)
Stored Murcko scaffold: O1CCC(OC1c2ccccc2)c3ccccc3

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.

3215593#11791
3215599#11800
3635101#12213
3652551#12356
3652599#12370

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.268; 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 · 3634671