Structure of molecule 28169

Molecule card · MolClass #28169

14718698

14718698: 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

Imported compound names
14718698Antifungal Pump Inhibitors · compound_name
14718698Mitochondrial Fusion · compound_name
MolClass ID
28169
InChIKey
LESQMKQWQMZHFV-UHFFFAOYSA-N
Canonical SMILES
CC=1C=C2N(CCCN2(C(=O)C=1(C#N)))c3ccccc3
Standard InChI
InChI=1S/C16H15N3O/c1-12-10-15-18(13-6-3-2-4-7-13)8-5-9-19(15)16(20)14(12)11-17/h2-4,6-7,10H,5,8-9H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2C3=CC=C[CH]N3CCC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
47.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
265.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.597
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14718698

  • Mitochondrial Fusion

    Dataset #19 · 14718698