Structure of molecule 13982

Molecule card · MolClass #13982

3187533

3187533: 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
13982
InChIKey
BLNCRZHHMLYHSM-REWPJTCUSA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1(CN=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)O)
Standard InChI
InChI=1S/C23H24N4O5/c1-2-12-23(22(29)30)20(19-7-4-3-6-17(19)15-25-27-24)32-21(26-23)16-8-10-18(11-9-16)31-14-5-13-28/h2-4,6-11,20,28H,1,5,12-15H2,(H,29,30)/t20-,23-/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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
100.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.461 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.335
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 · 3187533