Molecule card · MolClass #33501

24840660

24840660: 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: 24840660Antifungal Pump Inhibitors · compound_name
MolClass ID: 33501
InChIKey: IGJLBTGXYKPECW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2c3ccc(O)cc3(OC(=O)c2(c1))
Standard InChI: InChI=1S/C14H10O4/c1-17-9-3-5-10-11-4-2-8(15)6-13(11)18-14(16)12(10)7-9/h2-7,15H,1H3
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
1197081#16126
24797788#29451
26664643#30526
22416848#39627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 242.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.951; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24840660