Structure of molecule 13909

Molecule card · MolClass #13909

3068280

3068280: 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
13909
InChIKey
PIXILRNRMRRSLQ-NVQXNPDNSA-N
Canonical SMILES
CC(C)(C)OC(=O)CCC2(N=C(OC2(c1ccccc1))c3ccc(cc3)OCCCO)(C(N)=O)
Standard InChI
InChI=1S/C26H32N2O6/c1-25(2,3)34-21(30)14-15-26(24(27)31)22(18-8-5-4-6-9-18)33-23(28-26)19-10-12-20(13-11-19)32-17-7-16-29/h4-6,8-13,22,29H,7,14-17H2,1-3H3,(H2,27,31)/t22-,26-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1)c3ccccc3

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
120.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
468.543 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.462
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3068280