Molecule card · MolClass #12161

3622712

3622712: 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: 12161
InChIKey: BWFFSWPHZSUHHK-RVQAQBJMSA-N
Canonical SMILES: COCC3C(OC(=O)CCC=CCCC(=O)N3(Cc1ccc(cc1)C=NNC(=O)c2cccc(c2)OCCCCCCC(=O)NO))c4ccccc4
Standard InChI: InChI=1S/C40H48N4O8/c1-50-29-35-39(32-14-7-6-8-15-32)52-38(47)20-11-3-2-10-19-37(46)44(35)28-31-23-21-30(22-24-31)27-41-42-40(48)33-16-13-17-34(26-33)51-25-12-5-4-9-18-36(45)43-49/h2-3,6-8,13-17,21-24,26-27,35,39,49H,4-5,9-12,18-20,25,28-29H2,1H3,(H,42,48)(H,43,45)/b3-2+,41-27+/t35-,39-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622458#12114
3622462#12116
3622472#12120
3622581#12136
3622623#12145
3622634#12147
3622638#12148
3622678#12156
3622700#12159
3622710#12160

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: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 712.833 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.411; 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 · 3622712