Molecule card · MolClass #27091

49673124

49673124: 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: 49673124Antifungal Pump Inhibitors · compound_name
MolClass ID: 27091
InChIKey: UOCKBSLTEWMSDN-UHFFFAOYSA-N
Canonical SMILES: CCCCN3C(=O)NC(=O)c2c3(nc(CN1N=CC(=C(C1(=O))Cl)Cl)n2(CCC))
Standard InChI: InChI=1S/C17H20Cl2N6O3/c1-3-5-7-24-14-13(15(26)22-17(24)28)23(6-4-2)11(21-14)9-25-16(27)12(19)10(18)8-20-25/h8H,3-7,9H2,1-2H3,(H,22,26,28)
Stored Murcko scaffold: [N]1[CH]N[CH]c2[nH]c(nc12)CN3N=CC=C[CH]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.286 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.886; 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 · 49673124