Molecule card · MolClass #34356

49673947

49673947: 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: 49673947Antifungal Pump Inhibitors · compound_name
MolClass ID: 34356
InChIKey: VTLPRQSLUBOVPE-UHFFFAOYSA-N
Canonical SMILES: CCC2(NC(=O)N(CC(=O)N(C)Cc1ccccc1)C2(=O))(c3ccccc3)
Standard InChI: InChI=1S/C21H23N3O3/c1-3-21(17-12-8-5-9-13-17)19(26)24(20(27)22-21)15-18(25)23(2)14-16-10-6-4-7-11-16/h4-13H,3,14-15H2,1-2H3,(H,22,27)
Stored Murcko scaffold: [N]([CH]CN1[CH]NC([CH]1)c2ccccc2)Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.724; 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 · 49673947