Molecule card · MolClass #34020

49681764

49681764: 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: 49681764Antifungal Pump Inhibitors · compound_name
MolClass ID: 34020
InChIKey: RCKCYCDBDYUIGM-LFMHJWGUSA-N
Canonical SMILES: OCC4OC(Oc2ccccc2(COC(=O)C1(O)(C=CCCC1(=O))))C(OC(=O)c3ccccc3)C(O)C4(O)
Standard InChI: InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1
Stored Murcko scaffold: O([CH]C1C=CCC[CH]1)Cc2ccccc2OC3OCCCC3O[CH]c4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.806; 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 · 49681764