Molecule card · MolClass #33749

860820

860820: 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: 860820Antifungal Pump Inhibitors · compound_name
MolClass ID: 33749
InChIKey: QMTDKVJOBKJVSL-UHFFFAOYSA-N
Canonical SMILES: Cc1c(cccc1Cl)N2C(=O)CC(C2(=O))N(O)c3ccccc3
Standard InChI: InChI=1S/C17H15ClN2O3/c1-11-13(18)8-5-9-14(11)19-16(21)10-15(17(19)22)20(23)12-6-3-2-4-7-12/h2-9,15,23H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)NC2[CH]N([CH]C2)c3ccccc3

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.

8011-4278#24775
24794194#34689
24794890#39695
24785707#40663
4258095#43495
14735755#45815
14736359#47369
4259889#47531
16953639#48409

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.491; 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 · 860820