Molecule card · MolClass #27533

85273720

85273720: 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: 85273720Antifungal Pump Inhibitors · compound_name
MolClass ID: 27533
InChIKey: ZZZRUAITSXLWBH-PGBZFOFMSA-N
Canonical SMILES: CN(C)c1ccc(O)c2C(=O)C3C(Cc12)CC4C(C(=O)C(C(N)=O)C(=O)C4(O)(C3(=O)))N(C)C
Standard InChI: InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,14,16-17,27,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,14?,16?,17-,23-/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)[CH]C3[CH]C4[CH]C[CH]CC4CC3C2

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.806; 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 · 85273720