Molecule card · MolClass #11989

3186567

3186567: 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: 11989
InChIKey: BHIANLCSWHITEF-SHUZPENHSA-N
Canonical SMILES: CN(C)CCCN1c6ccccc6(CC4(C1(=O))(c5ccccc5(C(=O)N(C2CCCCC2)C4(c3ccc(CO)cc3))))
Standard InChI: InChI=1S/C35H41N3O3/c1-36(2)21-10-22-37-31-16-9-6-11-27(31)23-35(34(37)41)30-15-8-7-14-29(30)33(40)38(28-12-4-3-5-13-28)32(35)26-19-17-25(24-39)18-20-26/h6-9,11,14-20,28,32,39H,3-5,10,12-13,21-24H2,1-2H3/t32-,35-/m0/s1
Stored Murcko scaffold: [N]1[CH]C2(c3ccccc3[CH]N(C4CCCCC4)C2c5ccccc5)Cc6ccccc16

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.156; 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 · 3186567