Molecule card · MolClass #35190

17402906

17402906: 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: 17402906Antifungal Pump Inhibitors · compound_name
MolClass ID: 35190
InChIKey: ZKFCNMAIPWGBPW-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cc(c(cc1Cl)Cl)n2nc(nc2(C))C(=O)Nc3ccc(cc3Cl)Cl
Standard InChI: InChI=1S/C19H16Cl4N4O2/c1-9(2)29-17-8-16(13(22)7-14(17)23)27-10(3)24-18(26-27)19(28)25-15-5-4-11(20)6-12(15)21/h4-9H,1-3H3,(H,25,28)
Stored Murcko scaffold: n1cn(nc1[CH]Nc2ccccc2)-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.

1712053#18468
17410696#51022
17403070#51185

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.168 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.123; 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 · 17402906