Molecule card · MolClass #18105

1941525

1941525: 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: 18105
InChIKey: IXYMADGFSMLOSJ-SDXDJHTJSA-N
Canonical SMILES: CCOC(=O)C=3C(=O)C(=CNCCc1ccccc1)SC=3(Nc2ccccc2)
Standard InChI: InChI=1S/C22H22N2O3S/c1-2-27-22(26)19-20(25)18(15-23-14-13-16-9-5-3-6-10-16)28-21(19)24-17-11-7-4-8-12-17/h3-12,15,23-24H,2,13-14H2,1H3/b18-15-
Stored Murcko scaffold: S1C([CH]C=C1Nc2ccccc2)=CNCCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.686; 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 · 1941525