Molecule card · MolClass #14096

3068616

3068616: 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: 14096
InChIKey: QBDUYVRVANCTSG-KAODMTDESA-N
Canonical SMILES: OCCCOc1ccc(cc1)C4=NC5(Cc2ccccc2)(C(=O)N(Cc3ccccc3C5(O4))C(=O)c6ccccc6)
Standard InChI: InChI=1S/C34H30N2O5/c37-20-9-21-40-28-18-16-25(17-19-28)31-35-34(22-24-10-3-1-4-11-24)30(41-31)29-15-8-7-14-27(29)23-36(33(34)39)32(38)26-12-5-2-6-13-26/h1-8,10-19,30,37H,9,20-23H2/t30-,34-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12Cc5ccccc5)c6ccccc6

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.

3636312#12244
3186504#14056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 88.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.614 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.746; 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 · 3068616