Molecule card · MolClass #16798

1976753

1976753: 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: 16798
InChIKey: AMGRRQVONVJDPW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c(C)c2C(=O)N(Cc1cccc(c1)Cl)C(Nc2s3)SCC(=O)NCc4ccco4
Standard InChI: InChI=1S/C24H22ClN3O5S2/c1-3-32-23(31)20-14(2)19-21(35-20)27-24(34-13-18(29)26-11-17-8-5-9-33-17)28(22(19)30)12-15-6-4-7-16(25)10-15/h4-10H,3,11-13H2,1-2H3,(H,26,29)
Stored Murcko scaffold: N=1c2sccc2[CH]N(C1SC[CH]NCc3occc3)Cc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.035 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.232; 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 · 1976753