Molecule card · MolClass #11941

3176331

3176331: 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: 11941
InChIKey: DCANURIXYUGDSA-LJWNLINESA-O
Canonical SMILES: CN(C)CCCCCCNC(=O)C3CC1C(=O)NC(CCCC[N+](C)(C)C)C(=O)N1C3(c2cccc(c2)OCCO)
Standard InChI: InChI=1S/C31H51N5O5/c1-34(2)17-10-7-6-9-16-32-29(38)25-22-27-30(39)33-26(15-8-11-18-36(3,4)5)31(40)35(27)28(25)23-13-12-14-24(21-23)41-20-19-37/h12-14,21,25-28,37H,6-11,15-20,22H2,1-5H3,(H-,32,33,38,39)/p+1/t25-,26-,27-,28-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)C2N3[CH]CN[CH]C3CC2

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.

3052690#13868
3052703#13872
3176370#13873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 111.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.776 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.105; 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 · 3176331