Molecule card · MolClass #32714

865460

865460: 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: 865460Antifungal Pump Inhibitors · compound_name
MolClass ID: 32714
InChIKey: AVVVYMFTNWVSBS-ORGXJRBJSA-N
Canonical SMILES: CC(C)C3NC2(C(=O)Nc1ccccc12)C4C(=O)N(C(=O)C34)c5cccc(c5)C(F)(F)F
Standard InChI: InChI=1S/C23H20F3N3O3/c1-11(2)18-16-17(22(28-18)14-8-3-4-9-15(14)27-21(22)32)20(31)29(19(16)30)13-7-5-6-12(10-13)23(24,25)26/h3-11,16-18,28H,1-2H3,(H,27,32)/t16-,17-,18-,22-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC4([CH]Nc5ccccc54)C3[CH]2

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.

24841103#30601
865264#37612
865623#37985
14742661#39651

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.733; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 865460