Molecule card · MolClass #32221

7973090

7973090: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7973090Antifungal Pump Inhibitors · compound_name
MolClass ID: 32221
InChIKey: FGPVXHKSSIFFCD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C1=C(C)N(O)c2ccc(cc2(C1(=O)))Cl
Standard InChI: InChI=1S/C13H12ClNO4/c1-3-19-13(17)11-7(2)15(18)10-5-4-8(14)6-9(10)12(11)16/h4-6,18H,3H2,1-2H3
Stored Murcko scaffold: c1ccc2NC=C[CH]c2c1

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.

1134172#13131
1660304#13189
1918624#13216
1530676#13258
124971196#25179
24817105#26916
26728094#28127
857667#30054
17513804#31167
24827384#37996
14728902#38058
860244#47931
CCOC(=O)C1=CNc2c(F)cccc2C1=O#154181

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.847; 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 · 7973090