Molecule card · MolClass #27294

17409990

17409990: 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: 17409990Antifungal Pump Inhibitors · compound_name
MolClass ID: 27294
InChIKey: HVKFGTJRFFQZQK-UHFFFAOYSA-N
Canonical SMILES: CCNC(=O)n2nccc2(C(C)Oc1ccc(cc1)Cl)
Standard InChI: InChI=1S/C14H16ClN3O2/c1-3-16-14(19)18-13(8-9-17-18)10(2)20-12-6-4-11(15)5-7-12/h4-10H,3H2,1-2H3,(H,16,19)
Stored Murcko scaffold: N=1[N]C(=CC1)COc2ccccc2

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: 3; 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: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.749 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.205; 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 · 17409990