Molecule card · MolClass #28885

46500569

46500569: 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: 46500569Antifungal Pump Inhibitors · compound_name
MolClass ID: 28885
InChIKey: BZOSXVJJEMFCIF-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1=CC(NC(=O)N1)c2cccc(c2Cl)Cl
Standard InChI: InChI=1S/C11H8Cl2N2O3/c12-6-3-1-2-5(9(6)13)7-4-8(10(16)17)15-11(18)14-7/h1-4,7H,(H,16,17)(H2,14,15,18)
Stored Murcko scaffold: c1ccc(cc1)C2C=CN[CH]N2

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.

LOPAC 01068#751
2962539#10284
1920105#13448
1938290#18412
4257179#32501
14728256#41422
14746069#48791
4263509#52030
CCCCOC(=O)C1C(NC(=O)NC=1C)c1ccc(OCC)cc1#152331
CC1NC(=O)NC(c2ccc(Cl)cc2)C=1C(=O)OCC(F)(F)F#152339
CC(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)OCC(F)(F)F#152385
CCOC(=O)C1C(NC(=S)NC=1C)c1cccc(Cl)c1#153373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.099 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.025; 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 · 46500569