Structure of molecule 30565

Molecule card · MolClass #30565

14746578

14746578: 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
14746578Antifungal Pump Inhibitors · compound_name
14746578Mitochondrial Fusion · compound_name
MolClass ID
30565
InChIKey
TWRRQSLDHCQYKX-UHFFFAOYSA-N
Canonical SMILES
CC(C)N1CC(=O)C(=C1(N))c2nc(O)c3ccccc3(n2)
Standard InChI
InChI=1S/C15H16N4O2/c1-8(2)19-7-11(20)12(13(19)16)14-17-10-6-4-3-5-9(10)15(21)18-14/h3-6,8H,7,16H2,1-2H3,(H,17,18,21)
Stored Murcko scaffold
n1cc2ccccc2nc1C3=CNC[CH]3

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
6
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
92.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.223
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 · 14746578

  • Mitochondrial Fusion

    Dataset #19 · 14746578