Molecule card · MolClass #27850

47193842

47193842: 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: 47193842Antifungal Pump Inhibitors · compound_name
MolClass ID: 27850
InChIKey: KRYOIUJWCCOMDC-KDMRGFKESA-N
Canonical SMILES: COC(=O)C1=CC(C(=O)OC)C3C=4C(C1)N5C(=O)N(C)C(=O)N5(C(C)C=4(C(=O)C3(C)(NC(=O)c2ccccc2)))
Standard InChI: InChI=1S/C27H28N4O8/c1-13-18-19-17(31-26(37)29(3)25(36)30(13)31)12-15(23(34)38-4)11-16(24(35)39-5)20(19)27(2,21(18)32)28-22(33)14-9-7-6-8-10-14/h6-11,13,16-17,20H,12H2,1-5H3,(H,28,33)/t13-,16+,17+,20+,27+/m0/s1
Stored Murcko scaffold: [N]1[CH]N2N([CH]1)C3C4=C([CH]C(N[CH]c5ccccc5)C4CC=CC3)C2

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.101; 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 · 47193842