Molecule card · MolClass #26630

46501217

46501217: 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: 46501217Antifungal Pump Inhibitors · compound_name
MolClass ID: 26630
InChIKey: QHZKOXCMCJMHJE-UPDPWUGUSA-N
Canonical SMILES: CC2CC=CC3C5OC5(C)(C(C)C4C(Cc1ccccc1)NC(=O)C34(C(C=CC(C)(O)C2)OC(C)=O))
Standard InChI: InChI=1S/C30H39NO5/c1-18-10-9-13-22-26-29(5,36-26)19(2)25-23(16-21-11-7-6-8-12-21)31-27(33)30(22,25)24(35-20(3)32)14-15-28(4,34)17-18/h6-9,11-15,18-19,22-26,34H,10,16-17H2,1-5H3,(H,31,33)/b13-9+,15-14+/t18-,19-,22-,23-,24+,25-,26-,28-,29+,30+/m0/s1
Stored Murcko scaffold: O1C2CC3C(N[CH]C43CC=CCCCCC=CC4C12)Cc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.111; 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 · 46501217