Structure of molecule 18149

Molecule card · MolClass #18149

1980034

1980034: 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
18149
InChIKey
LGKACOQOJXRNEC-UHFFFAOYSA-N
Canonical SMILES
CCN2CC=C3C(C#N)=C(N)C(C#N)(C#N)C(c1ccccc1(OC))C3(C2)
Standard InChI
InChI=1S/C21H21N5O/c1-3-26-9-8-14-16(10-22)20(25)21(12-23,13-24)19(17(14)11-26)15-6-4-5-7-18(15)27-2/h4-8,17,19H,3,9,11,25H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2CC=CC3=CCNCC32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
109.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
359.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.409
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1980034