Molecule card · MolClass #17975

2069067

2069067: 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: 17975
InChIKey: MSNPFDXYSNHAEQ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(=O)CN2C(=O)CSC(C)C2(=O)
Standard InChI: InChI=1S/C14H16N2O3S/c1-9-4-3-5-11(6-9)15-12(17)7-16-13(18)8-20-10(2)14(16)19/h3-6,10H,7-8H2,1-2H3,(H,15,17)
Stored Murcko scaffold: S1C[CH]N([CH]C1)C[CH]Nc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 292.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.628; 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 · 2069067