Molecule card · MolClass #14142

3176569

3176569: 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: 14142
InChIKey: RDCHMPUVNQQTAJ-DCBOPVEOSA-N
Canonical SMILES: C=CCOC(=O)C%11C3C(=O)OC(c1ccccc1)C(c2ccccc2)N3C(c4ccc(cc4)OCCOC(=O)C8CC6C(=O)NC(Cc5ccccc5)C(=O)N6C8(c7ccc(O)cc7))C%10%11(C(=O)Nc9ccccc9%10)
Standard InChI: InChI=1S/C59H52N4O11/c1-2-30-72-56(68)47-50-57(69)74-51(38-18-10-5-11-19-38)49(36-16-8-4-9-17-36)63(50)52(59(47)43-20-12-13-21-44(43)61-58(59)70)39-24-28-41(29-25-39)71-31-32-73-55(67)42-34-46-53(65)60-45(33-35-14-6-3-7-15-35)54(66)62(46)48(42)37-22-26-40(64)27-23-37/h2-29,42,45-52,64H,1,30-34H2,(H,60,65)(H,61,70)/t42-,45+,46-,47-,48-,49-,50-,51+,52+,59-/m1/s1
Stored Murcko scaffold: O([CH]C1CC2[CH]NC([CH]N2C1c3ccccc3)Cc4ccccc4)CCOc5ccc(cc5)C6N7C([CH]OC(c8ccccc8)C7c9ccccc9)CC%106[CH]Nc%11ccccc%11%10

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.

3176122#11940
3052801#14141
3052592#14195

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 190.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 993.067 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.865; 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 · 3176569