Molecule card · MolClass #34488

47194383

47194383: 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: 47194383Antifungal Pump Inhibitors · compound_name
MolClass ID: 34488
InChIKey: OJTVFBSNIFPZDB-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(C)c3(NC(=O)C2CC1CCC2(C1))
Standard InChI: InChI=1S/C16H21NO/c1-10-4-3-5-11(2)15(10)17-16(18)14-9-12-6-7-13(14)8-12/h3-5,12-14H,6-9H2,1-2H3,(H,17,18)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2CC3CCC2C3

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.

22412770#34835
Cc1cc(I)ccc1NC(=O)C1CC2CCC1C2#152277

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.748; 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 · 47194383