Molecule card · MolClass #30004

24803008

24803008: 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: 24803008Antifungal Pump Inhibitors · compound_name
MolClass ID: 30004
InChIKey: SSLYNUMMTSOBAM-UHFFFAOYSA-N
Canonical SMILES: CCC(C)n2c(nc1c2(C(=O)N(C)C(=O)N1(C)))OC
Standard InChI: InChI=1S/C12H18N4O3/c1-6-7(2)16-8-9(13-11(16)19-5)14(3)12(18)15(4)10(8)17/h7H,6H2,1-5H3
Stored Murcko scaffold: n1cnc2nc[nH]c2c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 266.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.495; 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 · 24803008