Molecule card · MolClass #26705

4249576

4249576: 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: 4249576Antifungal Pump Inhibitors · compound_name
MolClass ID: 26705
InChIKey: HZNCCVUDDGMZDN-ZVKMSOOESA-N
Canonical SMILES: CC(=NO)C1C(CC2C1C2(C)(C))=NO
Standard InChI: InChI=1S/C10H16N2O2/c1-5(11-13)8-7(12-14)4-6-9(8)10(6,2)3/h6,8-9,13-14H,4H2,1-3H3/b11-5+,12-7+
Stored Murcko scaffold: [CH]1CC2CC2C1

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.

546-80-5#4140
546-80-5#8936

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 196.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.485; 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 · 4249576