Structure of molecule 13943

Molecule card · MolClass #13943

3187368

3187368: 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
13943
InChIKey
ICDCNELHLKCELE-URXFXBBRSA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)N(C)C)
Standard InChI
InChI=1S/C24H27N5O4/c1-4-14-24(23(31)29(2)3)21(19-8-5-6-9-20(19)27-28-25)33-22(26-24)17-10-12-18(13-11-17)32-16-7-15-30/h4-6,8-13,21,30H,1,7,14-16H2,2-3H3/t21-,24-/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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
83.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.503 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.635
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 · 3187368