Molecule card · MolClass #15644

1474541

1474541: 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: 15644
InChIKey: QIJJLBYONQNXJD-UHFFFAOYSA-N
Canonical SMILES: CCCn2cc(c1ccccc12)SCC(=O)Nc4c(C(=O)OCC)c3CCCc3s4
Standard InChI: InChI=1S/C23H26N2O3S2/c1-3-12-25-13-19(15-8-5-6-10-17(15)25)29-14-20(26)24-22-21(23(27)28-4-2)16-9-7-11-18(16)30-22/h5-6,8,10,13H,3-4,7,9,11-12,14H2,1-2H3,(H,24,26)
Stored Murcko scaffold: s1c(cc2c1CCC2)N[CH]CSc3c[nH]c4ccccc34

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.301; 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 · 1474541