Molecule card · MolClass #28762

26666971

26666971: 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: 26666971Antifungal Pump Inhibitors · compound_name
MolClass ID: 28762
InChIKey: JNTZDRFKRAFAIF-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)c2cnc(nc2(C1))N4CCc3ccccc34)
Standard InChI: InChI=1S/C18H19N3O/c1-18(2)9-14-13(16(22)10-18)11-19-17(20-14)21-8-7-12-5-3-4-6-15(12)21/h3-6,11H,7-10H2,1-2H3
Stored Murcko scaffold: n1cc2[CH]CCCc2nc1N3c4ccccc4CC3

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.

3026838#15419
862423#47992

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.312; 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 · 26666971