Molecule card · MolClass #17958

2066753

2066753: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17958
InChIKey: SSEVRZKZPBKODP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)C2C(CCS2)NC3SCC(=O)NCCc4ccccc4
Standard InChI: InChI=1S/C23H23N3O3S2/c1-29-18-9-7-17(8-10-18)26-22(28)21-19(12-14-30-21)25-23(26)31-15-20(27)24-13-11-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,24,27)
Stored Murcko scaffold: N1=C(SC[CH]NCCc2ccccc2)N([CH]C=3SCCC13)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 106 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · 2066753