Molecule card · MolClass #32124

7968645

7968645: 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: 7968645Antifungal Pump Inhibitors · compound_name
MolClass ID: 32124
InChIKey: QSUTWAFUDBMSAA-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C4N2CC3(C)(CN4(CC(C)(C2)C3(O)))
Standard InChI: InChI=1S/C18H27N3O/c1-17-9-20-11-18(2,16(17)22)12-21(10-17)15(20)13-5-7-14(8-6-13)19(3)4/h5-8,15-16,22H,9-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2N3CC4CN2CC(C3)C4

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.

843768#30708
864992#32125
852287#37884
861011#38258
24809455#38334
17514454#38755
17513157#39404
850429#39438
7973343#42742
[O-][N+](=O)c1ccccc1C1N2CC3(C)CN1CC(C)(C2)C3#153521

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.027; 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 · 7968645