Molecule card · MolClass #8871

86-40-8

86-40-8: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 8871
InChIKey: XSIOKTWDEOJMGG-UHFFFAOYSA-O
Canonical SMILES: C[n+]2c3cc(N)ccc3(cc1ccc(N)cc12)
Standard InChI: InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1
Stored Murcko scaffold: c1ccc2[nH+]c3ccccc3cc2c1

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.

75586-69-5#7564
75605-59-3#8352
75586-70-8#8443
5776-38-5#8690
5776-39-6#8780
51087949#25871
[ClH-].C[n+]1c2cc(N)ccc2cc2ccc(N)cc21#151971

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 224.282 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.487; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 86-40-8
BetaCell Transdifferentiation
Dataset #11 · 892