Molecule card · MolClass #16222

3029516

3029516: 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: 16222
InChIKey: LIGLIWNEBYOABD-UHFFFAOYSA-N
Canonical SMILES: CCN(c1ccc(cc1)OC)C(=O)c3cc2C(=O)N4CCCC(C)C4(Nc2s3)
Standard InChI: InChI=1S/C21H19N3O3S/c1-4-23(14-7-9-15(27-3)10-8-14)21(26)17-12-16-19(28-17)22-18-13(2)6-5-11-24(18)20(16)25/h5-12H,4H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1sc2N=C3C=CC=CN3[CH]c2c1)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.461 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.406; 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 · 3029516