Molecule card · MolClass #33946

14727903

14727903: 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: 14727903Antifungal Pump Inhibitors · compound_name
14727903Mitochondrial Fusion · compound_name
MolClass ID: 33946
InChIKey: BLAWSDSRGLMSEA-JJIBRWJFSA-N
Canonical SMILES: C=CCON=C(C)C3=C(O)C(C)=C(c1ccccc1)N(c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C23H22N2O3/c1-4-15-28-24-17(3)20-22(26)16(2)21(18-11-7-5-8-12-18)25(23(20)27)19-13-9-6-10-14-19/h4-14,26H,1,15H2,2-3H3/b24-17+
Stored Murcko scaffold: c1ccc(cc1)C2=CC=C[CH]N2c3ccccc3

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.

22411953#39435
14727969#40875
14727964#40988
22404960#41545
14727965#41843
22412466#42903

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.896; 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.

Antifungal Pump Inhibitors
Dataset #18 · 14727903
Mitochondrial Fusion
Dataset #19 · 14727903