Molecule card · MolClass #29185

3712222

3712222: 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: 3712222Antifungal Pump Inhibitors · compound_name
MolClass ID: 29185
InChIKey: IAXAZVQDORVJKO-UHFFFAOYSA-N
Canonical SMILES: CC13(CCC(=O)N3(C(CS1)C(=O)OCC(=O)Nc2c(C#N)ccs2))
Standard InChI: InChI=1S/C15H15N3O4S2/c1-15-4-2-12(20)18(15)10(8-24-15)14(21)22-7-11(19)17-13-9(6-16)3-5-23-13/h3,5,10H,2,4,7-8H2,1H3,(H,17,19)
Stored Murcko scaffold: O([CH]C1N2[CH]CCC2SC1)C[CH]Nc3sccc3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.301; 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 · 3712222