Molecule card · MolClass #12316

3652268

3652268: 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: 12316
InChIKey: CEUYMNXQXFIOON-APJNYFBKSA-N
Canonical SMILES: CCOC1OC(=CC(C)C1(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N2CCN(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C30H46N4O7/c1-3-39-29-25(13-10-20-40-30(37)31-15-9-5-8-14-27(35)32-38)23(2)21-26(41-29)28(36)34-18-16-33(17-19-34)22-24-11-6-4-7-12-24/h4,6-7,11-12,21,23,25,29,38H,3,5,8-10,13-20,22H2,1-2H3,(H,31,37)(H,32,35)/t23-,25+,29+/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCN(Cc3ccccc3)CC2)=CCCC1

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: 9; 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: 129.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.654; 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 · 3652268