Molecule card · MolClass #32148

85274011

85274011: 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: 85274011Antifungal Pump Inhibitors · compound_name
MolClass ID: 32148
InChIKey: OJFLCBCZVQUSHF-IGMJJTELSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)N(C)CC2NC(C)(C(=O)OC)C3C(=O)N(C)C(=O)C23
Standard InChI: InChI=1S/C20H26N4O6/c1-20(18(27)30-5)15-14(16(25)24(3)17(15)26)13(22-20)10-23(2)19(28)21-11-6-8-12(29-4)9-7-11/h6-9,13-15,22H,10H2,1-5H3,(H,21,28)/t13-,14+,15-,20-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CNC(C[N][CH]Nc3ccccc3)C2[CH]1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.968; 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 · 85274011