Molecule card · MolClass #34991

17512948

17512948: 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: 17512948Antifungal Pump Inhibitors · compound_name
MolClass ID: 34991
InChIKey: RRSQYUZYXFDWQY-UHFFFAOYSA-N
Canonical SMILES: N#CC=4C(=O)NC(c1ccc(o1)c2cc(ccc2Cl)Cl)N(c3ccccc3)C=4S
Standard InChI: InChI=1S/C21H13Cl2N3O2S/c22-12-6-7-16(23)14(10-12)17-8-9-18(28-17)19-25-20(27)15(11-24)21(29)26(19)13-4-2-1-3-5-13/h1-10,19,29H,(H,25,27)
Stored Murcko scaffold: o1c(ccc1C2N[CH]C=CN2c3ccccc3)-c4ccccc4

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.

17512053#40202
17512987#40330

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.629; 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 · 17512948