Molecule card · MolClass #18326

2066448

2066448: 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: 18326
InChIKey: FCAXKIQXDUUWOE-UHFFFAOYSA-N
Canonical SMILES: N#CCCn1cc(C#N)c(n1)c2ccccc2
Standard InChI: InChI=1S/C13H10N4/c14-7-4-8-17-10-12(9-15)13(16-17)11-5-2-1-3-6-11/h1-3,5-6,10H,4,8H2
Stored Murcko scaffold: n1[nH]ccc1-c2ccccc2

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.

3030287#15970
1573064#17408
7975295#30421
24805696#31561
24818313#31613
846286#31771
22414378#32544
24788929#33442
14738672#33628
14745416#35245
7965007#37988
7969172#38330
24818037#38882
14733517#39187
24821141#39617
24835671#40076
24819587#40555
24817048#40571
24820709#40596
17508964#40799

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 222.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.662; 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 · 2066448