Structure of molecule 14081

Molecule card · MolClass #14081

3187099

3187099: 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
14081
InChIKey
ZHFXTACFVDONEN-SBWOFWGBSA-N
Canonical SMILES
C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCC(O)CO)
Standard InChI
InChI=1S/C25H29N5O6/c1-2-12-25(24(34)27-15-18(33)16-32)22(20-6-3-4-7-21(20)29-30-26)36-23(28-25)17-8-10-19(11-9-17)35-14-5-13-31/h2-4,6-11,18,22,31-33H,1,5,12-16H2,(H,27,34)/t18?,22-,25-/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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
132.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
495.529 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.112
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 · 3187099