Molecule card · MolClass #18138

1550074

1550074: 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: 18138
InChIKey: ZPRPGHHCWUWDEE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CSC3Nc1cc(ccc1C(=O)N3(C2CCCCC2))C(=O)N4CCN(CC4)C(=O)OCC
Standard InChI: InChI=1S/C26H34N4O6S/c1-3-35-22(31)17-37-25-27-21-16-18(23(32)28-12-14-29(15-13-28)26(34)36-4-2)10-11-20(21)24(33)30(25)19-8-6-5-7-9-19/h10-11,16,19H,3-9,12-15,17H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]c2ccc(cc12)[CH]N3CC[N]CC3)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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.638 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.339; 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 · 1550074