Molecule card · MolClass #15871

1932025

1932025: 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: 15871
InChIKey: XHTREUHTIBVJCQ-UVHMKAGCSA-N
Canonical SMILES: N#CC4=C(N)Oc2cc(O)c(C=Nc1ccccc1I)cc2C4(c3ccccc3)
Standard InChI: InChI=1S/C23H16IN3O2/c24-18-8-4-5-9-19(18)27-13-15-10-16-21(11-20(15)28)29-23(26)17(12-25)22(16)14-6-2-1-3-7-14/h1-11,13,22,28H,26H2/b27-13+
Stored Murcko scaffold: N(=Cc1ccc2OC=CC(c3ccccc3)c2c1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.864; 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 · 1932025