Molecule card · MolClass #34330

49681714

49681714: 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: 49681714Antifungal Pump Inhibitors · compound_name
MolClass ID: 34330
InChIKey: QJJXYPPXXYFBGM-KVDYWLTISA-N
Canonical SMILES: C=CCC3C=C(C)CC(C)CC(OC)C1OC(O)(C(C)CC1(OC))C(=O)C(=O)N4CCCCC4(C(=O)OC(C(C)=CC2CCC(O)C(C2)OC)C(C)C(O)CC3(=O))
Standard InChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Stored Murcko scaffold: O1[CH]C2N([CH][CH]C3OC(CCCCC=CC[CH]CCCC1C=CC4CCCCC4)CCC3)CCCC2

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.

1907750#11847
3173349#11894
3199387#12013
123088052#25367
COC1CC(CCC1O)C=C(C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC(C)CC(C)=CC(CC=C)C(=O)CC(O)C1C)OC)C(CC2C)OC#155930

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 804.02 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.309; 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 · 49681714