Molecule card · MolClass #14347

3189009

3189009: 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: 14347
InChIKey: VJXCMWUHJKWXBD-UGXBSWJRSA-N
Canonical SMILES: CC(C)N2CC=CC34(OC1C=CCCOC(=O)C1C4(C(=O)N(CCCO)C3(C2(=O))))
Standard InChI: InChI=1S/C21H28N2O6/c1-13(2)22-9-5-8-21-16(15-14(29-21)7-3-4-12-28-20(15)27)18(25)23(10-6-11-24)17(21)19(22)26/h3,5,7-8,13-17,24H,4,6,9-12H2,1-2H3/t14-,15?,16+,17-,21?/m1/s1
Stored Murcko scaffold: [N]1[CH]C2[N][CH]C3C4[CH]OCCC=CC4OC23C=CC1

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.

3069678#14349
3069724#14354
3189250#14355
3189251#14356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.547; 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 · 3189009