Molecule card · MolClass #30375

24803505

24803505: 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: 24803505Antifungal Pump Inhibitors · compound_name
24803505Mitochondrial Fusion · compound_name
MolClass ID: 30375
InChIKey: CKRIVDIJIWXCAG-MDWZMJQESA-N
Canonical SMILES: CCOc3cc(C=C2C(=O)NN(c1ccccc1)C2(=O))cc(c3(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C18H15N3O6/c1-2-27-15-10-11(9-14(16(15)22)21(25)26)8-13-17(23)19-20(18(13)24)12-6-4-3-5-7-12/h3-10,22H,2H2,1H3,(H,19,23)/b13-8+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]NN([CH]2)c3ccccc3

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.

1950334#16743
1923886#17116
ZINC03002579#23567
2082-0084#24630
49645156#30266
24803698#46822
24821779#48583
24786856#48590
COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.493; 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 · 24803505
Mitochondrial Fusion
Dataset #19 · 24803505