Structure of molecule 27616

Molecule card · MolClass #27616

24806658

24806658: 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
24806658Antifungal Pump Inhibitors · compound_name
24806658Mitochondrial Fusion · compound_name
MolClass ID
27616
InChIKey
MUOXIYDJUNICBE-UHFFFAOYSA-N
Canonical SMILES
C=CCN4C(=O)C1(NC(=O)c2ccccc2(N1))c3ccccc34
Standard InChI
InChI=1S/C18H15N3O2/c1-2-11-21-15-10-6-4-8-13(15)18(17(21)23)19-14-9-5-3-7-12(14)16(22)20-18/h2-10,19H,1,11H2,(H,20,22)
Stored Murcko scaffold
[N]1[CH]C2(N[CH]c3ccccc3N2)c4ccccc14

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
61.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.331 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.997
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 · 24806658

  • Mitochondrial Fusion

    Dataset #19 · 24806658