Molecule card · MolClass #14095

3186665

3186665: 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: 14095
InChIKey: ALJJMKKXBSSNQC-NHZFLZHXSA-N
Canonical SMILES: CC(C)(C)OC(=O)CCC24(N=C(OC4(c3ccccc3(CN(Cc1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C34H38N2O6/c1-33(2,3)42-29(38)18-19-34-30(41-31(35-34)25-14-16-27(17-15-25)40-21-9-20-37)28-13-8-7-12-26(28)23-36(32(34)39)22-24-10-5-4-6-11-24/h4-8,10-17,30,37H,9,18-23H2,1-3H3/t30-,34-/m0/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([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.

3636309#12243
3186445#14045
3068123#14087

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: 570.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.52; 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 · 3186665