Molecule card · MolClass #14001

3068605

3068605: 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: 14001
InChIKey: WQRKWKQFIDEJTO-GGXMVOPNSA-N
Canonical SMILES: C=CCN3C(=O)C4(Cc1ccccc1)(N=C(OC4(c2ccccc23))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C29H28N2O4/c1-2-17-31-25-12-7-6-11-24(25)26-29(28(31)33,20-21-9-4-3-5-10-21)30-27(35-26)22-13-15-23(16-14-22)34-19-8-18-32/h2-7,9-16,26,32H,1,8,17-20H2/t26-,29-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc13)c4ccccc4)Cc5ccccc5

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.

3187286#13930
3068023#14040
3068061#14053
3068116#14082
3186589#14084

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: 468.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.63; 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 · 3068605