Molecule card · MolClass #34493

46500106

46500106: 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: 46500106Antifungal Pump Inhibitors · compound_name
MolClass ID: 34493
InChIKey: RIPPDBOEFLPTMU-BQYQJAHWSA-N
Canonical SMILES: COCC=CC3=CC4=CC(=O)C(C)(OC(=O)c1cnc2ccccc2(n1))C(=O)C4(=CN3(CC(C)C))
Standard InChI: InChI=1S/C27H27N3O5/c1-17(2)15-30-16-20-18(12-19(30)8-7-11-34-4)13-24(31)27(3,25(20)32)35-26(33)23-14-28-21-9-5-6-10-22(21)29-23/h5-10,12-14,16-17H,11,15H2,1-4H3/b8-7+
Stored Murcko scaffold: n1cc(nc2ccccc12)[CH]OC3[CH]C=C4C=CNC=C4[CH]3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.676; 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 · 46500106