Molecule card · MolClass #34728

24780387

24780387: 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: 24780387Antifungal Pump Inhibitors · compound_name
MolClass ID: 34728
InChIKey: QVJLITJPCCIDHA-UHFFFAOYSA-N
Canonical SMILES: COc2cc(ccc2(C(=O)Nc1nccs1))SC
Standard InChI: InChI=1S/C12H12N2O2S2/c1-16-10-7-8(17-2)3-4-9(10)11(15)14-12-13-5-6-18-12/h3-7H,1-2H3,(H,13,14,15)
Stored Murcko scaffold: n1ccsc1N[CH]c2ccccc2

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.

1713837#17908
CD 08368#80395
COC(=O)Cc1nc(NC(=O)c2ccccc2)sc1C#154512
[O-][N+](=O)c1ccc(cc1)C(=O)Nc1sccn1#154655

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.222; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24780387