Structure of molecule 13907

Molecule card · MolClass #13907

3068193

3068193: 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
13907
InChIKey
VMGYDZHLAMYRJU-OZXSUGGESA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCCOC)
Standard InChI
InChI=1S/C26H31N5O5/c1-3-14-26(25(33)28-15-6-17-34-2)23(21-8-4-5-9-22(21)30-31-27)36-24(29-26)19-10-12-20(13-11-19)35-18-7-16-32/h3-5,8-13,23,32H,1,6-7,14-18H2,2H3,(H,28,33)/t23-,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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
101.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
493.556 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.661
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 · 3068193