Molecule card · MolClass #26619

49646270

49646270: 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: 49646270Antifungal Pump Inhibitors · compound_name
MolClass ID: 26619
InChIKey: RXSZYVLSKBOPLV-UHFFFAOYSA-N
Canonical SMILES: CC2(C)(C(C=C(Cl)Cl)C2(C(=O)NC(O)C(=O)c1ccccc1))
Standard InChI: InChI=1S/C16H17Cl2NO3/c1-16(2)10(8-11(17)18)12(16)14(21)19-15(22)13(20)9-6-4-3-5-7-9/h3-8,10,12,15,22H,1-2H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]CN[CH]C2CC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.218 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 49646270