Molecule card · MolClass #14038

3068022

3068022: 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: 14038
InChIKey: CDRUNEZZIAPMRR-GGXMVOPNSA-N
Canonical SMILES: CCCN2C(=O)C4(Cc1ccccc12)(N=C(OC4(c3ccccc3))c5ccc(cc5)OCCCO)
Standard InChI: InChI=1S/C29H30N2O4/c1-2-17-31-25-12-7-6-11-23(25)20-29(28(31)33)26(21-9-4-3-5-10-21)35-27(30-29)22-13-15-24(16-14-22)34-19-8-18-32/h3-7,9-16,26,32H,2,8,17-20H2,1H3/t26-,29-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2(N=C(OC2c3ccccc3)c4ccccc4)Cc5ccccc15

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.796; 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 · 3068022