Molecule card · MolClass #14187

2141216

2141216: 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: 14187
InChIKey: RPSYOLVNQXGDNH-BCKOHZDJSA-N
Canonical SMILES: C=CCNC(=O)C8C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCO)C78(C(=O)Nc6ccc(C#CC5=CCCCC5)cc67)
Standard InChI: InChI=1S/C46H43N3O6/c1-2-26-47-43(51)38-40-44(52)55-41(33-16-10-5-11-17-33)39(32-14-8-4-9-15-32)49(40)42(34-21-23-35(24-22-34)54-28-27-50)46(38)36-29-31(20-25-37(36)48-45(46)53)19-18-30-12-6-3-7-13-30/h2,4-5,8-12,14-17,20-25,29,38-42,50H,1,3,6-7,13,26-28H2,(H,47,51)(H,48,53)/t38-,39-,40-,41+,42+,46-/m1/s1
Stored Murcko scaffold: C(#CC1=CCCCC1)c2ccc3N[CH]C4(c3c2)CC5[CH]OC(c6ccccc6)C(c7ccccc7)N5C4c8ccccc8

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.

2141397#12042
2141221#14132
2141749#14174
2141568#14188

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 733.852 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.661; 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 · 2141216