Molecule card · MolClass #18033

3032330

3032330: 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: 18033
InChIKey: YJBJHCHLDSUXCD-ACCUITESSA-N
Canonical SMILES: Cc1noc(C=CN(C)C)c1S(=O)(=O)N2CCCC(C2)C(=O)NC3CCCCC3
Standard InChI: InChI=1S/C20H32N4O4S/c1-15-19(18(28-22-15)11-13-23(2)3)29(26,27)24-12-7-8-16(14-24)20(25)21-17-9-5-4-6-10-17/h11,13,16-17H,4-10,12,14H2,1-3H3,(H,21,25)/b13-11+
Stored Murcko scaffold: n1occ(SN2CCCC([CH]NC3CCCCC3)C2)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.425; 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 · 3032330