Molecule card · MolClass #14058

3068064

3068064: 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: 14058
InChIKey: DQGXCCUZXLYZBD-CYTLCNBWSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC34(N=C(OC4(c1ccccc1N(Cc2ccccc2)C3(=O)))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C33H36N2O6/c1-32(2,3)41-28(37)18-19-33-29(40-30(34-33)24-14-16-25(17-15-24)39-21-9-20-36)26-12-7-8-13-27(26)35(31(33)38)22-23-10-5-4-6-11-23/h4-8,10-17,29,36H,9,18-22H2,1-3H3/t29-,33-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3N([CH]C12)Cc4ccccc4)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.

3187462#13973
3186506#14057
3068122#14086

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.376; 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 · 3068064