Molecule card · MolClass #14072

3068074

3068074: 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: 14072
InChIKey: USQDBZLQTBWLEQ-QIKUIUABSA-N
Canonical SMILES: OCCCOc1ccc(cc1)C5=NC6(Cc2ccccc2)(C(=O)N(Cc3ccccc3)Cc4ccccc4C6(O5))
Standard InChI: InChI=1S/C34H32N2O4/c37-20-9-21-39-29-18-16-27(17-19-29)32-35-34(22-25-10-3-1-4-11-25)31(40-32)30-15-8-7-14-28(30)24-36(33(34)38)23-26-12-5-2-6-13-26/h1-8,10-19,31,37H,9,20-24H2/t31-,34-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]C12Cc4ccccc4)Cc5ccccc5)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.

3186444#11996
3556554#12093
3636267#12237

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.63 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.869; 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 · 3068074