Molecule card · MolClass #30463

51087566

51087566: 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: 51087566Antifungal Pump Inhibitors · compound_name
MolClass ID: 30463
InChIKey: KVUCBTIITIZUFS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C4CC(=NN4(C(=O)CSC2=NC(=O)N3C=CC(C)=CC3(=N2)))c5cccs5
Standard InChI: InChI=1S/C24H21N5O2S2/c1-15-5-7-17(8-6-15)19-13-18(20-4-3-11-32-20)27-29(19)22(30)14-33-23-25-21-12-16(2)9-10-28(21)24(31)26-23/h3-12,19H,13-14H2,1-2H3
Stored Murcko scaffold: N=1[CH]N2C=CC=CC2=NC1SC[CH]N3N=C(c4sccc4)CC3c5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.178; 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 · 51087566