Structure of molecule 14032

Molecule card · MolClass #14032

3068010

3068010: 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
14032
InChIKey
IPGOAUZCBXPSPZ-OZXSUGGESA-N
Canonical SMILES
NC(=O)C3(Cc1ccccc1(N=[N+]=[N-]))(N=C(OC3(c2ccccc2(N=[N+]=[N-])))c4ccc(cc4)OCCCO)
Standard InChI
InChI=1S/C26H24N8O4/c27-25(36)26(16-18-6-1-3-8-21(18)31-33-28)23(20-7-2-4-9-22(20)32-34-29)38-24(30-26)17-10-12-19(13-11-17)37-15-5-14-35/h1-4,6-13,23,35H,5,14-16H2,(H2,27,36)/t23-,26-/m0/s1
Stored Murcko scaffold
N1=C(OC(c2ccccc2)C1Cc3ccccc3)c4ccccc4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
118.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
512.521 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.907
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 · 3068010