Molecule card · MolClass #12284

3652074

3652074: 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: 12284
InChIKey: QCWKZUOADUENCC-UHSQPCAPSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)COC2CC(C=C(O2)C(=O)N3CCOCC3)c4ccccc4
Standard InChI: InChI=1S/C31H39N3O8/c35-28(33-38)9-5-2-6-14-32-31(37)41-22-24-12-10-23(11-13-24)21-40-29-20-26(25-7-3-1-4-8-25)19-27(42-29)30(36)34-15-17-39-18-16-34/h1,3-4,7-8,10-13,19,26,29,38H,2,5-6,9,14-18,20-22H2,(H,32,37)(H,33,35)/t26-,29+/m1/s1
Stored Murcko scaffold: O1CCN([CH]C=2OC(OCc3ccccc3)CC(C2)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.

3652080#12287
24824613#29841

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.97; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3652074