Molecule card · MolClass #31202

26663873

26663873: 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: 26663873Antifungal Pump Inhibitors · compound_name
MolClass ID: 31202
InChIKey: VEOCQHPHVDVKDX-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(CC(C)(C)N1)NC(=O)C23(CCC(C)(C2Br)C3(C)(C)))
Standard InChI: InChI=1S/C19H33BrN2O/c1-15(2)10-12(11-16(3,4)22-15)21-14(23)19-9-8-18(7,13(19)20)17(19,5)6/h12-13,22H,8-11H2,1-7H3,(H,21,23)
Stored Murcko scaffold: [CH](NC1CCNCC1)C23CCC(C2)C3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.471; 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 · 26663873