Molecule card · MolClass #14045

3186445

3186445: 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: 14045
InChIKey: VXGWFZDGVXDANO-POURPWNDSA-N
Canonical SMILES: C=CCC24(N=C(OC4(c3ccccc3(CN(Cc1ccccc1)C2(=O))))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C30H30N2O4/c1-2-17-30-27(36-28(31-30)23-13-15-25(16-14-23)35-19-8-18-33)26-12-7-6-11-24(26)21-32(29(30)34)20-22-9-4-3-5-10-22/h2-7,9-16,27,33H,1,8,17-21H2/t27-,30-/m1/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
3068123#14087
3186665#14095

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: 482.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.985; 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 · 3186445