Molecule card · MolClass #29823

14742996

14742996: 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: 14742996Antifungal Pump Inhibitors · compound_name
MolClass ID: 29823
InChIKey: LMHINNNBCHWPEB-ACCUITESSA-N
Canonical SMILES: CC(C)C23(CN1CCN(CC(C1)C2(=NO))C3)
Standard InChI: InChI=1S/C12H21N3O/c1-9(2)12-7-14-3-4-15(8-12)6-10(5-14)11(12)13-16/h9-10,16H,3-8H2,1-2H3/b13-11+
Stored Murcko scaffold: [CH]1C2CN3CCN(C2)CC1C3

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.

1920099#17495
24782885#30537

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 223.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.182; 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 · 14742996