Molecule card · MolClass #30069

47203206

47203206: 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: 47203206Antifungal Pump Inhibitors · compound_name
MolClass ID: 30069
InChIKey: ZXFKYRGIISOUSS-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccc(cc1)Cl)N3N=CCC3(O)(c2ccc(cc2)Cl)
Standard InChI: InChI=1S/C16H12Cl2N2O2/c17-13-5-1-11(2-6-13)15(21)20-16(22,9-10-19-20)12-3-7-14(18)8-4-12/h1-8,10,22H,9H2
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]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.

1939472#17932
1576345#18421
47204716#27617
49644824#33220
17412335#40645
17387364#40812
22412413#41614
24790295#44213
17509157#45404
17508877#47022
17508388#47074
24803088#47136
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1#153332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 52.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.185 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.725; 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 · 47203206