Molecule card · MolClass #34414

49646705

49646705: 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: 49646705Antifungal Pump Inhibitors · compound_name
MolClass ID: 34414
InChIKey: RDSCEIXRRSASID-UHFFFAOYSA-N
Canonical SMILES: CC1=CC(=O)Oc2cc(ccc12)OC(C(=O)O)c3ccccc3
Standard InChI: InChI=1S/C18H14O5/c1-11-9-16(19)23-15-10-13(7-8-14(11)15)22-17(18(20)21)12-5-3-2-4-6-12/h2-10,17H,1H3,(H,20,21)
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OCc3ccccc3)cc12

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.

1154222#13584
CC1=CC(=O)Oc2cc(OCc3ccc(F)cc3)ccc12#153351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.038; 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 · 49646705