Molecule card · MolClass #35203

17401606

17401606: 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: 17401606Antifungal Pump Inhibitors · compound_name
MolClass ID: 35203
InChIKey: LHJJKHZYZRLOBV-YLKCYHHESA-N
Canonical SMILES: COc3ccc(C=NNC(=O)c1nc(c(c(N)c1Cl)Cl)Cl)cc3(COc2ccc(F)cc2(F))
Standard InChI: InChI=1S/C21H15Cl3F2N4O3/c1-32-14-4-2-10(6-11(14)9-33-15-5-3-12(25)7-13(15)26)8-28-30-21(31)19-16(22)18(27)17(23)20(24)29-19/h2-8H,9H2,1H3,(H2,27,29)(H,30,31)/b28-8+
Stored Murcko scaffold: N(=Cc1cccc(c1)COc2ccccc2)N[CH]c3ncccc3

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.725 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.831; 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 · 17401606