Molecule card · MolClass #14171

2141515

2141515: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14171
InChIKey: DQWDPZCYIFXXDM-PPYKXXGHSA-N
Canonical SMILES: NC(=O)NCC#Cc1ccc2NC(=O)C8(c2(c1))(C(C(=O)N3CCCCCCC3)C6C(=O)OC(c4ccccc4)C(c5ccccc5)N6C8(c7ccc(cc7)OCCO))
Standard InChI: InChI=1S/C46H47N5O7/c47-45(56)48-24-12-13-30-18-23-36-35(29-30)46(44(55)49-36)37(42(53)50-25-10-2-1-3-11-26-50)39-43(54)58-40(32-16-8-5-9-17-32)38(31-14-6-4-7-15-31)51(39)41(46)33-19-21-34(22-20-33)57-28-27-52/h4-9,14-23,29,37-41,52H,1-3,10-11,24-28H2,(H,49,55)(H3,47,48,56)/t37-,38-,39-,40+,41+,46-/m0/s1
Stored Murcko scaffold: O1[CH]C2N(C(c3ccccc3)C1c4ccccc4)C(c5ccccc5)C6([CH]Nc7ccccc76)C2[CH]N8CCCCCCC8

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.

2141856#14177
2141900#14180
2141185#14215
2141537#14217

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 781.896 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.058; 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 · 2141515