Molecule card · MolClass #12010

907437

907437: 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: 12010
InChIKey: HXQRGYNEDCHJPJ-WCSIJFPASA-N
Canonical SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1(CNC(=O)C(N)CCCCN)
Standard InChI: InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/t22?,23-/m0/s1
Stored Murcko scaffold: [N]1CCCCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.691 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.493; 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 · 907437