Molecule card · MolClass #35011

17510617

17510617: 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: 17510617Antifungal Pump Inhibitors · compound_name
MolClass ID: 35011
InChIKey: KRGXSGJOUWFLKQ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCCNc2cc(c1nonc1c2[N+](=O)[O-])Sc3ccc(C)cc3
Standard InChI: InChI=1S/C18H18N4O5S/c1-11-4-6-13(7-5-11)28-15-10-14(19-8-3-9-26-12(2)23)18(22(24)25)17-16(15)20-27-21-17/h4-7,10,19H,3,8-9H2,1-2H3
Stored Murcko scaffold: n1onc2c1cccc2Sc3ccccc3

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.

KM 06828#56941
KM 06815#81067
KM 06837#81070
KM 06838#81071

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.089; 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 · 17510617