Molecule card · MolClass #12286

3652076

3652076: 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: 12286
InChIKey: ZLCNCODIRSJMON-NAKRPHOHSA-N
Canonical SMILES: C=CCOC(=O)C2=CC(CC(OCc1ccc(cc1)COC(=O)NCCCCCC(=O)NO)O2)c3ccccc3
Standard InChI: InChI=1S/C30H36N2O8/c1-2-17-37-29(34)26-18-25(24-9-5-3-6-10-24)19-28(40-26)38-20-22-12-14-23(15-13-22)21-39-30(35)31-16-8-4-7-11-27(33)32-36/h2-3,5-6,9-10,12-15,18,25,28,36H,1,4,7-8,11,16-17,19-21H2,(H,31,35)(H,32,33)/t25-,28+/m1/s1
Stored Murcko scaffold: O1C=CC(c2ccccc2)CC1OCc3ccccc3

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.

2020900#11870
3652082#12289

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 552.617 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.374; 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 · 3652076