Molecule card · MolClass #17015

3120816

3120816: 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

MolClass ID: 17015
InChIKey: ACUJNGCBBFGNMQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc4NC(=O)COc4(cc1S(=O)(=O)N3CCc2ccccc23)
Standard InChI: InChI=1S/C17H16N2O4S/c1-11-8-13-15(23-10-17(20)18-13)9-16(11)24(21,22)19-7-6-12-4-2-3-5-14(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,18,20)
Stored Murcko scaffold: O1c2cc(SN3c4ccccc4CC3)ccc2N[CH]C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.657; 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.

Auto-fluorescence Prediction
Dataset #13 · 3120816