Molecule card · MolClass #12298

3652137

3652137: 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: 12298
InChIKey: PYZQMZXOAQWHGU-AZSVPQILSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccc(cc1)C(F)(F)F)C2(CCCOC(=O)NCCCCCC(=O)NO))C(=O)N3CCOCC3
Standard InChI: InChI=1S/C29H40F3N3O8/c1-2-41-27-22(7-6-16-42-28(38)33-13-5-3-4-8-25(36)34-39)23(20-9-11-21(12-10-20)29(30,31)32)19-24(43-27)26(37)35-14-17-40-18-15-35/h9-12,19,22-23,27,39H,2-8,13-18H2,1H3,(H,33,38)(H,34,36)/t22-,23-,27-/m1/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3ccccc3)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.

2019580#11586
2022496#11867
3652102#12295

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: 135.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 615.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.577; 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 · 3652137