Molecule card · MolClass #14335

3187299

3187299: 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: 14335
InChIKey: QMMHYLNDIBJHHP-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)C2C3C(CCCO)=CC(C2(C1(=O)))N(C)C3c4cccs4
Standard InChI: InChI=1S/C18H22N2O3S/c1-19-11-9-10(5-3-7-21)13(16(19)12-6-4-8-24-12)15-14(11)17(22)20(2)18(15)23/h4,6,8-9,11,13-16,21H,3,5,7H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C2C3C=CC(C2[CH]1)C(N3)c4sccc4

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: 89.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.719; 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 · 3187299