Molecule card · MolClass #14643

3622963

3622963: 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: 14643
InChIKey: AADGZTJBKOIBIR-VJRQTSDQSA-N
Canonical SMILES: ONC(=O)COc1cccc(c1)C(=O)NN=Cc2cccc(c2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C33H34N4O7/c38-30(36-42)23-43-28-15-9-14-27(19-28)33(41)35-34-20-24-10-8-11-25(18-24)21-37-22-29(26-12-4-3-5-13-26)44-32(40)17-7-2-1-6-16-31(37)39/h1-5,8-15,18-20,29,42H,6-7,16-17,21-23H2,(H,35,41)(H,36,38)/b2-1+,34-20+/t29-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622502#12126
3622506#12128
3622524#12130
3622532#12131
3622864#12182
3622868#12183
3622942#12189
3622944#12190
3622957#12193
3622886#14634
3622947#14637
3622949#14638
3622955#14641

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 598.647 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.815; 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 · 3622963