Molecule card · MolClass #13910

3187193

3187193: 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: 13910
InChIKey: FIFDTTGQCKVDCF-CYEXUTLASA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC24(N=C(OC4(c3ccccc3(CN(CCS(=O)(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C35H40N2O8S/c1-34(2,3)45-30(39)18-19-35-31(44-32(36-35)25-14-16-27(17-15-25)43-22-9-21-38)29-13-8-7-10-26(29)24-37(33(35)40)20-23-46(41,42)28-11-5-4-6-12-28/h4-8,10-17,31,38H,9,18-24H2,1-3H3/t31-,35-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12)CCSc4ccccc4)c5ccccc5

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.

3068402#13937
3187458#13970
3068545#13975

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 648.768 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.078; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3187193