Molecule card · MolClass #156445

OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4c(C5C(O)C(Oc6cc(O)cc(O)c56)c5cc(O)c(O)c(O)c5)c(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2OC1c1cc(O)c(O)c(O)c1

OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4c(C5C(O)C(Oc6cc(O)cc(O)c56)c5cc(O)c(O)c(O)c5)c(O)…: molecular structure, identifiers, source datasets and 1 saved model results in MolClass.

0 source records · 1 model builds with saved results

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Structure and identifiers

MolClass ID: 156445
InChIKey: NVTLDVSBUJGIAD-UHFFFAOYSA-N
Canonical SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2C4=C(O)C=C(O)C5=C4OC(C6=CC(O)=C(O)C(O)=C6)C(O)C5C=7C(O)=CC(O)=C8C7OC(C9=CC(O)=C(O)C(O)=C9)C(O)C8)C1
Standard InChI: InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2
Stored Murcko scaffold: O1c2ccccc2C(c3cccc4c3OC(c5ccccc5)CC4c6cccc7c6OC(c8ccccc8)CC7)CC1c9ccccc9

Registry normalization: IMPORTED_CDK_2_12. 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: 18; CDK 2.12 · 2026-11-03
Hydrogen bond donors: 18; CDK 2.12 · 2026-11-03
Rotatable bonds: 5; CDK 2.12 · 2026-11-03
Topological polar surface area: 391.83 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 914.772 g/mol; CDK 2.12 · 2026-11-03
XLogP: 3.924; CDK 2.12 · 2026-11-03

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.