Molecule card · MolClass #26883

74374058

74374058: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 74374058Antifungal Pump Inhibitors · compound_name
MolClass ID: 26883
InChIKey: BSWLYLOEWHZDSK-DZKDUJFISA-N
Canonical SMILES: CN(C)S(=O)(=O)n1cnc(c1)C5C2C(COC2(=O))CC45(N=CN(Cc3ccccc3)C4(=O))
Standard InChI: InChI=1S/C21H23N5O5S/c1-24(2)32(29,30)26-10-16(22-12-26)18-17-15(11-31-19(17)27)8-21(18)20(28)25(13-23-21)9-14-6-4-3-5-7-14/h3-7,10,12-13,15,17-18H,8-9,11H2,1-2H3/t15-,17-,18+,21+/m0/s1
Stored Murcko scaffold: n1c[nH]cc1C2C3[CH]OCC3CC42N=CN([CH]4)Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.19; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 74374058