Molecule card · MolClass #33459

24828615

24828615: 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: 24828615Antifungal Pump Inhibitors · compound_name
24828615Mitochondrial Fusion · compound_name
MolClass ID: 33459
InChIKey: QGJVECODTGQICI-VGOFMYFVSA-N
Canonical SMILES: CC(=O)ON=Cc1c(C)c(C=O)n2ccccc12
Standard InChI: InChI=1S/C13H12N2O3/c1-9-11(7-14-18-10(2)17)12-5-3-4-6-15(12)13(9)8-16/h3-8H,1-2H3/b14-7+
Stored Murcko scaffold: c1ccn2cccc2c1

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.

2061042#17512
22405207#26632
4241402#27757
17386340#28309
851397#36612
24828475#37475
24818268#37990
17406865#42115
4248580#52152

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.754; 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 · 24828615
Mitochondrial Fusion
Dataset #19 · 24828615