Molecule card · MolClass #12097

3556674

3556674: 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: 12097
InChIKey: ANKGNVSFGMUTDP-CFTPNRCCSA-N
Canonical SMILES: COC3OC(COC(=O)NCCCCCC(=O)NO)C(OC(=O)Nc1ccccc1)C4OC(=O)C(CC=CCC(Cc2cccc(c2)Br)C(=O)OC34)Cc5cccc(c5)Br
Standard InChI: InChI=1S/C43H49Br2N3O12/c1-55-41-38-37(36(60-43(53)47-33-18-4-2-5-19-33)34(57-41)26-56-42(52)46-21-9-3-6-20-35(49)48-54)58-39(50)29(22-27-12-10-16-31(44)24-27)14-7-8-15-30(40(51)59-38)23-28-13-11-17-32(45)25-28/h2,4-5,7-8,10-13,16-19,24-25,29-30,34,36-38,41,54H,3,6,9,14-15,20-23,26H2,1H3,(H,46,52)(H,47,53)(H,48,49)/b8-7+/t29-,30-,34+,36+,37-,38+,41-/m0/s1
Stored Murcko scaffold: O([CH]Nc1ccccc1)C2COCC3O[CH]C(CC=CCC([CH]OC23)Cc4ccccc4)Cc5ccccc5

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.

1952944#11859

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 959.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.706; 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 · 3556674