Molecule card · MolClass #25763

49646971

49646971: 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: 49646971Antifungal Pump Inhibitors · compound_name
MolClass ID: 25763
InChIKey: DKVSUQWCZQBWCP-XBSBRVCNSA-N
Canonical SMILES: CC34(CCC2C(C=CC1=CC(=O)C=CC12(C))C4(CCC3(=O)))
Standard InChI: InChI=1S/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15?,16?,18-,19-/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)C=CC3C2CCC4[CH]CCC43

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.378; 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 · 49646971