Molecule card · MolClass #14085

3186593

3186593: 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: 14085
InChIKey: IDUWHWACVFDONP-PDDLMNHVSA-N
Canonical SMILES: C=CCC24(N=C(OC4(c3ccccc3(CN(C(=O)c1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C30H28N2O5/c1-2-17-30-26(37-27(31-30)21-13-15-24(16-14-21)36-19-8-18-33)25-12-7-6-11-23(25)20-32(29(30)35)28(34)22-9-4-3-5-10-22/h2-7,9-16,26,33H,1,8,17-20H2/t26-,30-/m1/s1
Stored Murcko scaffold: N1=C(OC2c3ccccc3CN([CH]c4ccccc4)[CH]C12)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.

3636260#12235
3636263#12236
3636296#12239
3636298#12240
3068073#14071

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: 496.555 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.862; 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 · 3186593